PubChemLite - Cytochalasin-h (C30H39NO5)

Structural Information

Molecular Formula

SMILES

C[C@H]1C/C=C/[C@H]2[C@@H](C(=C)[C@H]([C@@H]3C2([C@@H](/C=C/[C@@](C1)(C)O)OC(=O)C)C(=O)N[C@H]3CC4=CC=CC=C4)C)O

InChI

InChI=1S/C30H39NO5/c1-18-10-9-13-23-27(33)20(3)19(2)26-24(16-22-11-7-6-8-12-22)31-28(34)30(23,26)25(36-21(4)32)14-15-29(5,35)17-18/h6-9,11-15,18-19,23-27,33,35H,3,10,16-17H2,1-2,4-5H3,(H,31,34)/b13-9+,15-14+/t18-,19+,23-,24-,25+,26-,27+,29+,30?/m0/s1

InChIKey

NAEWXXDGBKTIMN-PQOXNSRFSA-N

Compound name

[(2R,3E,5S,7S,9E,11R,12S,14S,15R,16S)-16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate

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]+	494.29012	220.6
[M+Na]+	516.27206	225.1
[M-H]-	492.27556	221.5
[M+NH4]+	511.31666	229.3
[M+K]+	532.24600	219.6
[M+H-H2O]+	476.28010	216.8
[M+HCOO]-	538.28104	226.1
[M+CH3COO]-	552.29669	233.2
[M+Na-2H]-	514.25751	213.3
[M]+	493.28229	214.0
[M]-	493.28339	214.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.29012

220.6

[M+Na]+

516.27206

225.1

[M-H]-

492.27556

221.5

[M+NH4]+

511.31666

229.3

[M+K]+

532.24600

219.6

[M+H-H2O]+

476.28010

216.8

[M+HCOO]-

538.28104

226.1

[M+CH3COO]-

552.29669

233.2

[M+Na-2H]-

514.25751

213.3

[M]+

493.28229

214.0

[M]-

493.28339

214.0

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

Cytochalasin-h

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe