PubChemLite - Chembl4159725 (C30H48O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CCC4=C5CC(CC[C@@]5(CC[C@]43C)C(=O)O)(C)C)C)(C)C)O

InChI

InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h21-23,31H,8-18H2,1-7H3,(H,32,33)/t21-,22+,23-,27-,28+,29+,30-/m0/s1

InChIKey

URJXGGPELKALMS-HLYSYWIOSA-N

Compound name

(4aS,6aR,6aS,6bR,8aR,10S,12aR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carboxylic acid

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]+	457.36763	212.6
[M+Na]+	479.34957	217.6
[M-H]-	455.35307	213.5
[M+NH4]+	474.39417	234.9
[M+K]+	495.32351	211.6
[M+H-H2O]+	439.35761	202.9
[M+HCOO]-	501.35855	210.0
[M+CH3COO]-	515.37420	217.2
[M+Na-2H]-	477.33502	212.3
[M]+	456.35980	204.8
[M]-	456.36090	204.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.36763

212.6

[M+Na]+

479.34957

217.6

[M-H]-

455.35307

213.5

[M+NH4]+

474.39417

234.9

[M+K]+

495.32351

211.6

[M+H-H2O]+

439.35761

202.9

[M+HCOO]-

501.35855

210.0

[M+CH3COO]-

515.37420

217.2

[M+Na-2H]-

477.33502

212.3

[M]+

456.35980

204.8

[M]-

456.36090

204.8

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

Chembl4159725

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe