Metabolite Monomethyl Auristatin-F

Name

Monomethyl Auristatin-F

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 731.976
Monoisotopic: 731.483314073

Chemical Formula

C₃₉H₆₅N₅O₈

InChI Key

MFRNYXJJRJQHNW-UHFFFAOYSA-N

InChI

InChI=1S/C39H65N5O8/c1-12-25(6)34(43(9)38(48)33(24(4)5)42-37(47)32(40-8)23(2)3)30(51-10)22-31(45)44-20-16-19-29(44)35(52-11)26(7)36(46)41-28(39(49)50)21-27-17-14-13-15-18-27/h13-15,17-18,23-26,28-30,32-35,40H,12,16,19-22H2,1-11H3,(H,41,46)(H,42,47)(H,49,50)

IUPAC Name

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

SMILES

CCC(C)C(C(CC(=O)N1CCCC1C(OC)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	splash10-01p9-2339343300-0f693656640b7b778d91
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01qi-0127912600-200ee049ea9f42236d89
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0083-4914230000-04f4fc649aa11ee2a790
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03fs-0915012100-04627059b6995eb01315
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002f-9406211200-a1e86aa5ee050d934fde
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0il0-0309314200-7eb35a7df0039838e06d

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	258.21927	predicted	DeepCCS 1.0 (2019)
[M+H]+	260.04416	predicted	DeepCCS 1.0 (2019)
[M+Na]+	265.65	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 57876222

Predicted Properties

Property	Value	Source
Water Solubility	0.00962 mg/mL	ALOGPS
logP	3.19	ALOGPS
logP	1.23	Chemaxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	3.61	Chemaxon
pKa (Strongest Basic)	8.9	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	9	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	166.61 Å²	Chemaxon
Rotatable Bond Count	21	Chemaxon
Refractivity	198.5 m³·mol^-1	Chemaxon
Polarizability	81.47 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

Structure for Monomethyl Auristatin-F

Collision Cross Sections (CCS)