PubChemLite - Bryonolic acid (C30H48O3)

Structural Information

Molecular Formula

SMILES

CC1(C2CCC3=C(C2(CCC1O)C)CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C

InChI

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

InChIKey

BHVJSLPLFOAMEV-UHFFFAOYSA-N

Compound name

10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-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.

Bryonolic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe