PubChemLite - Cryptophycin 29 (C34H41ClN2O7)

Structural Information

Molecular Formula

SMILES

C[C@H](/C=C/C1=CC=CC=C1)[C@@H]2C/C=C/C(=O)N[C@@H](C(=O)NCCC(=O)O[C@H](C(=O)O2)CC(C)C)CC3=CC(=C(C=C3)OC)Cl

InChI

InChI=1S/C34H41ClN2O7/c1-22(2)19-30-34(41)44-28(23(3)13-14-24-9-6-5-7-10-24)11-8-12-31(38)37-27(33(40)36-18-17-32(39)43-30)21-25-15-16-29(42-4)26(35)20-25/h5-10,12-16,20,22-23,27-28,30H,11,17-19,21H2,1-4H3,(H,36,40)(H,37,38)/b12-8+,14-13+/t23-,27-,28+,30+/m1/s1

InChIKey

XFXOMGLTDWTPTP-SEZBCZDQSA-N

Compound name

(3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-3-(2-methylpropyl)-16-[(E,2R)-4-phenylbut-3-en-2-yl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone

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]+	625.26753	249.5
[M+Na]+	647.24947	251.6
[M-H]-	623.25297	253.2
[M+NH4]+	642.29407	241.7
[M+K]+	663.22341	247.5
[M+H-H2O]+	607.25751	242.2
[M+HCOO]-	669.25845	249.0
[M+CH3COO]-	683.27410	254.1
[M+Na-2H]-	645.23492	238.9
[M]+	624.25970	246.3
[M]-	624.26080	246.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

625.26753

249.5

[M+Na]+

647.24947

251.6

[M-H]-

623.25297

253.2

[M+NH4]+

642.29407

241.7

[M+K]+

663.22341

247.5

[M+H-H2O]+

607.25751

242.2

[M+HCOO]-

669.25845

249.0

[M+CH3COO]-

683.27410

254.1

[M+Na-2H]-

645.23492

238.9

[M]+

624.25970

246.3

[M]-

624.26080

246.3

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

Cryptophycin 29

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe