PubChemLite - Cryptophycin 292 (C36H45ClN2O8)

Structural Information

Molecular Formula

SMILES

CC1CNC(=O)C(NC(=O)C=CCC(OC(=O)C(OC1=O)CC(C)(C)C)C(C)C2C(O2)C3=CC=CC=C3)CC4=CC(=C(C=C4)OC)Cl

InChI

InChI=1S/C36H45ClN2O8/c1-21-20-38-33(41)26(18-23-15-16-28(44-6)25(37)17-23)39-30(40)14-10-13-27(22(2)31-32(47-31)24-11-8-7-9-12-24)45-35(43)29(46-34(21)42)19-36(3,4)5/h7-12,14-17,21-22,26-27,29,31-32H,13,18-20H2,1-6H3,(H,38,41)(H,39,40)

InChIKey

ZRRVVBCEQVHKRK-UHFFFAOYSA-N

Compound name

10-[(3-chloro-4-methoxyphenyl)methyl]-3-(2,2-dimethylpropyl)-6-methyl-16-[1-(3-phenyloxiran-2-yl)ethyl]-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]+	669.29372	248.9
[M+Na]+	691.27566	253.2
[M-H]-	667.27916	257.0
[M+NH4]+	686.32026	235.3
[M+K]+	707.24960	252.2
[M+H-H2O]+	651.28370	243.6
[M+HCOO]-	713.28464	247.3
[M+CH3COO]-	727.30029	263.9
[M+Na-2H]-	689.26111	240.7
[M]+	668.28589	251.6
[M]-	668.28699	251.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

669.29372

248.9

[M+Na]+

691.27566

253.2

[M-H]-

667.27916

257.0

[M+NH4]+

686.32026

235.3

[M+K]+

707.24960

252.2

[M+H-H2O]+

651.28370

243.6

[M+HCOO]-

713.28464

247.3

[M+CH3COO]-

727.30029

263.9

[M+Na-2H]-

689.26111

240.7

[M]+

668.28589

251.6

[M]-

668.28699

251.6

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

Cryptophycin 292

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe