PubChemLite - Albigenic acid (C30H48O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CCC4=C5CC(CC[C@@]5([C@@H](C[C@]43C)O)C(=O)O)(C)C)C)(C)C)O

InChI

InChI=1S/C30H48O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h20-23,31-32H,8-17H2,1-7H3,(H,33,34)/t20?,21?,22-,23+,27-,28+,29+,30+/m0/s1

InChIKey

NOHMTCLUYAVQEY-YLOHOTJZSA-N

Compound name

(4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-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]+	473.36254	215.3
[M+Na]+	495.34448	220.7
[M-H]-	471.34798	215.1
[M+NH4]+	490.38908	236.5
[M+K]+	511.31842	215.0
[M+H-H2O]+	455.35252	206.8
[M+HCOO]-	517.35346	211.3
[M+CH3COO]-	531.36911	219.6
[M+Na-2H]-	493.32993	215.0
[M]+	472.35471	208.1
[M]-	472.35581	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.36254

215.3

[M+Na]+

495.34448

220.7

[M-H]-

471.34798

215.1

[M+NH4]+

490.38908

236.5

[M+K]+

511.31842

215.0

[M+H-H2O]+

455.35252

206.8

[M+HCOO]-

517.35346

211.3

[M+CH3COO]-

531.36911

219.6

[M+Na-2H]-

493.32993

215.0

[M]+

472.35471

208.1

[M]-

472.35581

208.1

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

Albigenic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe