PubChemLite - Cytochalasin a (C29H35NO5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CCCC(=O)/C=C/C(=O)O[C@]23[C@@H](/C=C/C1)[C@@H](C(=C)[C@H]([C@H]2[C@@H](NC3=O)CC4=CC=CC=C4)C)O

InChI

InChI=1S/C29H35NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,23-24,26-27,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/b14-8+,16-15+/t18-,19-,23+,24+,26+,27-,29-/m1/s1

InChIKey

ZMAODHOXRBLOQO-TZVKRXPSSA-N

Compound name

(1S,4E,10R,12E,14S,15S,17S,18S,19S)-19-benzyl-15-hydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,6,21-trione

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]+	478.25881	215.7
[M+Na]+	500.24075	220.1
[M-H]-	476.24425	219.2
[M+NH4]+	495.28535	221.8
[M+K]+	516.21469	215.1
[M+H-H2O]+	460.24879	211.2
[M+HCOO]-	522.24973	222.0
[M+CH3COO]-	536.26538	220.7
[M+Na-2H]-	498.22620	208.7
[M]+	477.25098	206.9
[M]-	477.25208	206.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.25881

215.7

[M+Na]+

500.24075

220.1

[M-H]-

476.24425

219.2

[M+NH4]+

495.28535

221.8

[M+K]+

516.21469

215.1

[M+H-H2O]+

460.24879

211.2

[M+HCOO]-

522.24973

222.0

[M+CH3COO]-

536.26538

220.7

[M+Na-2H]-

498.22620

208.7

[M]+

477.25098

206.9

[M]-

477.25208

206.9

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

Cytochalasin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe