PubChemLite - (1beta,2alpha,3alpha)-1,2,3,24-tetrahydroxy-12-oleanen-28-oic acid (C30H48O6)

Structural Information

Molecular Formula

SMILES

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(C(C(C(C5(C)CO)O)O)O)C)C)C2C1)C)C(=O)O)C

InChI

InChI=1S/C30H48O6/c1-25(2)11-13-30(24(35)36)14-12-27(4)17(18(30)15-25)7-8-20-28(27,5)10-9-19-26(3,16-31)22(33)21(32)23(34)29(19,20)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)

InChIKey

YOGUTEYZFFDORB-UHFFFAOYSA-N

Compound name

10,11,12-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,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]+	505.35238	222.4
[M+Na]+	527.33432	227.6
[M-H]-	503.33782	219.8
[M+NH4]+	522.37892	241.2
[M+K]+	543.30826	222.7
[M+H-H2O]+	487.34236	215.9
[M+HCOO]-	549.34330	215.6
[M+CH3COO]-	563.35895	239.4
[M+Na-2H]-	525.31977	222.5
[M]+	504.34455	216.1
[M]-	504.34565	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.35238

222.4

[M+Na]+

527.33432

227.6

[M-H]-

503.33782

219.8

[M+NH4]+

522.37892

241.2

[M+K]+

543.30826

222.7

[M+H-H2O]+

487.34236

215.9

[M+HCOO]-

549.34330

215.6

[M+CH3COO]-

563.35895

239.4

[M+Na-2H]-

525.31977

222.5

[M]+

504.34455

216.1

[M]-

504.34565

216.1

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

(1beta,2alpha,3alpha)-1,2,3,24-tetrahydroxy-12-oleanen-28-oic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe