PubChemLite - Cytochalasin d (C30H37NO6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/b13-9+,15-14+/t17-,18+,22-,23-,24+,25-,26+,29+,30+/m0/s1

InChIKey

SDZRWUKZFQQKKV-JHADDHBZSA-N

Compound name

[(1R,2R,3E,5R,7S,9E,11R,12S,14S,15R,16S)-16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-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]+	508.26938	221.1
[M+Na]+	530.25132	226.4
[M-H]-	506.25482	222.3
[M+NH4]+	525.29592	229.3
[M+K]+	546.22526	221.3
[M+H-H2O]+	490.25936	217.7
[M+HCOO]-	552.26030	226.9
[M+CH3COO]-	566.27595	236.4
[M+Na-2H]-	528.23677	213.8
[M]+	507.26155	215.7
[M]-	507.26265	215.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.26938

221.1

[M+Na]+

530.25132

226.4

[M-H]-

506.25482

222.3

[M+NH4]+

525.29592

229.3

[M+K]+

546.22526

221.3

[M+H-H2O]+

490.25936

217.7

[M+HCOO]-

552.26030

226.9

[M+CH3COO]-

566.27595

236.4

[M+Na-2H]-

528.23677

213.8

[M]+

507.26155

215.7

[M]-

507.26265

215.7

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

Cytochalasin d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe