Metabolite Monomethyl Auristatin-F M6 Metabolite

Name

Monomethyl Auristatin-F M6 Metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 717.949
Monoisotopic: 717.467664009

Chemical Formula

C₃₈H₆₃N₅O₈

InChI Key

VWNMLKOHSBMZAC-UHFFFAOYSA-N

InChI

InChI=1S/C38H63N5O8/c1-11-24(6)33(42(9)37(48)32(23(4)5)41-36(47)31(39-8)22(2)3)29(51-10)21-30(44)43-19-15-18-28(43)34(45)25(7)35(46)40-27(38(49)50)20-26-16-13-12-14-17-26/h12-14,16-17,22-25,27-29,31-34,39,45H,11,15,18-21H2,1-10H3,(H,40,46)(H,41,47)(H,49,50)

IUPAC Name

2-{3-[1-(4-{N,3-dimethyl-2-[3-methyl-2-(methylamino)butanamido]butanamido}-3-methoxy-5-methylheptanoyl)pyrrolidin-2-yl]-3-hydroxy-2-methylpropanamido}-3-phenylpropanoic acid

SMILES

CCC(C)C(C(CC(=O)N1CCCC1C(O)C(C)C(=O)NC(CC1=CC=CC=C1)C(O)=O)OC)N(C)C(=O)C(NC(=O)C(NC)C(C)C)C(C)C

Reactions

Belantamab mafodotin

Monomethyl Auristatin-F

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-02mi-2439132200-a89d75ef818c1e7db263
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0gb9-0039501100-d06a41498fb120723482
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05nu-3914230000-7503d73075190537c060
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0005-2903211000-8cd335aed098275858ca
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00my-9804320100-84a6a25fb588ca6d165e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-002f-6639118100-b079ef6131eb5c53bb37

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	255.6063	predicted	DeepCCS 1.0 (2019)
[M+H]+	257.43118	predicted	DeepCCS 1.0 (2019)
[M+Na]+	263.03702	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0331 mg/mL	ALOGPS
logP	2.55	ALOGPS
logP	0.59	Chemaxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.57	Chemaxon
pKa (Strongest Basic)	8.9	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	9	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	177.61 Å²	Chemaxon
Rotatable Bond Count	20	Chemaxon
Refractivity	193.75 m³·mol^-1	Chemaxon
Polarizability	78.12 Å³	Chemaxon
Number of Rings	2	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Monomethyl Auristatin-F M6 Metabolite

Structure for Monomethyl Auristatin-F M6 Metabolite

Collision Cross Sections (CCS)