PubChemLite - Dihydrocytochalasin b (C29H39NO5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CCC[C@H](CCC(=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)O

InChI

InChI=1S/C29H39NO5/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/h4-6,8,11-12,14,18-19,22-24,26-27,31,33H,3,7,9-10,13,15-17H2,1-2H3,(H,30,34)/b14-8+/t18-,19-,22-,23+,24+,26+,27-,29-/m1/s1

InChIKey

WIULKAASLBZREV-RXPQEOCGSA-N

Compound name

(1S,6R,10R,12E,14S,15S,17S,18S,19S)-19-benzyl-6,15-dihydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicos-12-ene-3,21-dione

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]+	482.29012	218.7
[M+Na]+	504.27206	221.4
[M-H]-	480.27556	220.3
[M+NH4]+	499.31666	224.0
[M+K]+	520.24600	216.4
[M+H-H2O]+	464.28010	214.6
[M+HCOO]-	526.28104	221.8
[M+CH3COO]-	540.29669	222.3
[M+Na-2H]-	502.25751	210.3
[M]+	481.28229	207.5
[M]-	481.28339	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.29012

218.7

[M+Na]+

504.27206

221.4

[M-H]-

480.27556

220.3

[M+NH4]+

499.31666

224.0

[M+K]+

520.24600

216.4

[M+H-H2O]+

464.28010

214.6

[M+HCOO]-

526.28104

221.8

[M+CH3COO]-

540.29669

222.3

[M+Na-2H]-

502.25751

210.3

[M]+

481.28229

207.5

[M]-

481.28339

207.5

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

Dihydrocytochalasin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe