PubChemLite - Cryptophycin 12 (C29H35ClN2O7)

Structural Information

Molecular Formula

SMILES

CC1C(OC(C1O)C2=CC=CC=C2)C/C=C/C(=O)N[C@H](CC3=CC(=C(C=C3)OC)Cl)C(=O)NC[C@H](C)C(=O)O

InChI

InChI=1S/C29H35ClN2O7/c1-17(29(36)37)16-31-28(35)22(15-19-12-13-24(38-3)21(30)14-19)32-25(33)11-7-10-23-18(2)26(34)27(39-23)20-8-5-4-6-9-20/h4-9,11-14,17-18,22-23,26-27,34H,10,15-16H2,1-3H3,(H,31,35)(H,32,33)(H,36,37)/b11-7+/t17-,18?,22+,23?,26?,27?/m0/s1

InChIKey

OSTVPMZLVSKYIL-XLXNHWAGSA-N

Compound name

(2S)-3-[[(2R)-3-(3-chloro-4-methoxyphenyl)-2-[[(E)-4-(4-hydroxy-3-methyl-5-phenyloxolan-2-yl)but-2-enoyl]amino]propanoyl]amino]-2-methylpropanoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	559.22054	236.3
[M+Na]+	581.20248	236.5
[M-H]-	557.20598	243.0
[M+NH4]+	576.24708	239.3
[M+K]+	597.17642	233.5
[M+H-H2O]+	541.21052	228.2
[M+HCOO]-	603.21146	245.6
[M+CH3COO]-	617.22711	253.5
[M+Na-2H]-	579.18793	227.1
[M]+	558.21271	240.0
[M]-	558.21381	240.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.22054

236.3

[M+Na]+

581.20248

236.5

[M-H]-

557.20598

243.0

[M+NH4]+

576.24708

239.3

[M+K]+

597.17642

233.5

[M+H-H2O]+

541.21052

228.2

[M+HCOO]-

603.21146

245.6

[M+CH3COO]-

617.22711

253.5

[M+Na-2H]-

579.18793

227.1

[M]+

558.21271

240.0

[M]-

558.21381

240.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Cryptophycin 12

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe