PubChemLite - (4as,6ar,6br,10s,12ar)-10-hydroxy-6a-(hydroxymethyl)-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (C30H48O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O)CO)C)(C)C)O

InChI

InChI=1S/C30H48O4/c1-25(2)13-14-29(24(33)34)15-16-30(18-31)19(20(29)17-25)7-8-22-27(5)11-10-23(32)26(3,4)21(27)9-12-28(22,30)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20?,21?,22?,23-,27-,28+,29-,30-/m0/s1

InChIKey

ADBMMSFXIFGNAX-KWKPSJMASA-N

Compound name

(4aS,6aR,6bR,10S,12aR)-10-hydroxy-6a-(hydroxymethyl)-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-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	217.2
[M+Na]+	495.34448	221.8
[M-H]-	471.34798	216.7
[M+NH4]+	490.38908	238.1
[M+K]+	511.31842	215.9
[M+H-H2O]+	455.35252	208.2
[M+HCOO]-	517.35346	213.2
[M+CH3COO]-	531.36911	221.0
[M+Na-2H]-	493.32993	217.1
[M]+	472.35471	209.6
[M]-	472.35581	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.36254

217.2

[M+Na]+

495.34448

221.8

[M-H]-

471.34798

216.7

[M+NH4]+

490.38908

238.1

[M+K]+

511.31842

215.9

[M+H-H2O]+

455.35252

208.2

[M+HCOO]-

517.35346

213.2

[M+CH3COO]-

531.36911

221.0

[M+Na-2H]-

493.32993

217.1

[M]+

472.35471

209.6

[M]-

472.35581

209.6

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

(4as,6ar,6br,10s,12ar)-10-hydroxy-6a-(hydroxymethyl)-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe