Metabolite Monomethyl Auristatin-F M3 Metabolite

Name

Monomethyl Auristatin-F M3 Metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 618.816
Monoisotopic: 618.399250095

Chemical Formula

C₃₃H₅₄N₄O₇

InChI Key

VHVKZNDNLSOWHJ-UHFFFAOYSA-N

InChI

InChI=1S/C33H54N4O7/c1-9-21(4)29(36(6)32(40)28(34)20(2)3)26(43-7)19-27(38)37-17-13-16-25(37)30(44-8)22(5)31(39)35-24(33(41)42)18-23-14-11-10-12-15-23/h10-12,14-15,20-22,24-26,28-30H,9,13,16-19,34H2,1-8H3,(H,35,39)(H,41,42)

IUPAC Name

2-[2-({1-[4-(2-amino-N,3-dimethylbutanamido)-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(N)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	splash10-0g4i-9835678000-1065b9554f956b31b815
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0165937000-20224533c0c6f2102d50
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-7914210000-e369aca9371959a4ff83
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-016r-1910341000-defc596d53cc7945efdf
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05i0-9223121000-e8ab42e3097976479bfc
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a6r-8517962000-fec001d4b41e4c4872b6

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	233.16548	predicted	DeepCCS 1.0 (2019)
[M+H]+	235.43774	predicted	DeepCCS 1.0 (2019)
[M+Na]+	241.19348	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0223 mg/mL	ALOGPS
logP	0.63	ALOGPS
logP	0.66	Chemaxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.61	Chemaxon
pKa (Strongest Basic)	8.51	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	151.5 Å²	Chemaxon
Rotatable Bond Count	17	Chemaxon
Refractivity	167.44 m³·mol^-1	Chemaxon
Polarizability	68.93 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 M3 Metabolite

Structure for Monomethyl Auristatin-F M3 Metabolite

Collision Cross Sections (CCS)