PubChemLite - Cryptophycin 14 (C29H35ClN2O6)

Structural Information

Molecular Formula

SMILES

C[C@@H](CNC(=O)[C@@H](CC1=CC(=C(C=C1)OC)Cl)NC(=O)/C=C/C[C@@H]([C@@H](C)/C=C/C2=CC=CC=C2)O)C(=O)O

InChI

InChI=1S/C29H35ClN2O6/c1-19(12-13-21-8-5-4-6-9-21)25(33)10-7-11-27(34)32-24(28(35)31-18-20(2)29(36)37)17-22-14-15-26(38-3)23(30)16-22/h4-9,11-16,19-20,24-25,33H,10,17-18H2,1-3H3,(H,31,35)(H,32,34)(H,36,37)/b11-7+,13-12+/t19-,20-,24+,25-/m0/s1

InChIKey

OURPIRNGWYKWOO-JMTZPVHYSA-N

Compound name

(2S)-3-[[(2R)-3-(3-chloro-4-methoxyphenyl)-2-[[(2E,5S,6S,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoyl]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]+	543.22568	231.1
[M+Na]+	565.20762	230.0
[M-H]-	541.21112	233.2
[M+NH4]+	560.25222	234.1
[M+K]+	581.18156	225.5
[M+H-H2O]+	525.21566	222.8
[M+HCOO]-	587.21660	240.5
[M+CH3COO]-	601.23225	250.2
[M+Na-2H]-	563.19307	222.3
[M]+	542.21785	234.2
[M]-	542.21895	234.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.22568

231.1

[M+Na]+

565.20762

230.0

[M-H]-

541.21112

233.2

[M+NH4]+

560.25222

234.1

[M+K]+

581.18156

225.5

[M+H-H2O]+

525.21566

222.8

[M+HCOO]-

587.21660

240.5

[M+CH3COO]-

601.23225

250.2

[M+Na-2H]-

563.19307

222.3

[M]+

542.21785

234.2

[M]-

542.21895

234.2

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

Cryptophycin 14

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe