PubChemLite - Cytochalasin c (C30H37NO6)

Structural Information

Molecular Formula

SMILES

C[C@H]1C/C=C\[C@H]2[C@@H](C(=C([C@@H]3[C@@]2([C@@H](/C=C\[C@@](C1=O)(C)O)OC(=O)C)C(=O)NC3CC4=CC=CC=C4)C)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/h6-9,11-15,17,22-26,33,36H,10,16H2,1-5H3,(H,31,35)/b13-9-,15-14-/t17-,22-,23?,24+,25-,26+,29+,30+/m0/s1

InChIKey

NAIODHJWOHMDJX-NGFXLRBHSA-N

Compound name

[(1R,2R,3Z,5R,7S,9Z,11R,12S,15R)-16-benzyl-5,12-dihydroxy-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-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	221.2
[M+Na]+	530.25132	227.2
[M-H]-	506.25482	223.0
[M+NH4]+	525.29592	229.6
[M+K]+	546.22526	222.7
[M+H-H2O]+	490.25936	217.6
[M+HCOO]-	552.26030	228.3
[M+CH3COO]-	566.27595	236.5
[M+Na-2H]-	528.23677	214.8
[M]+	507.26155	218.0
[M]-	507.26265	218.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.26938

221.2

[M+Na]+

530.25132

227.2

[M-H]-

506.25482

223.0

[M+NH4]+

525.29592

229.6

[M+K]+

546.22526

222.7

[M+H-H2O]+

490.25936

217.6

[M+HCOO]-

552.26030

228.3

[M+CH3COO]-

566.27595

236.5

[M+Na-2H]-

528.23677

214.8

[M]+

507.26155

218.0

[M]-

507.26265

218.0

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

Cytochalasin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe