PubChemLite - 16beta-16-hydroxy-3-oxo-1,12-oleanadien-28-oic acid (C30H44O4)

Structural Information

Molecular Formula

SMILES

CC1(CCC2(C(C1)C3=CCC4C(C3(CC2O)C)(CCC5C4(C=CC(=O)C5(C)C)C)C)C(=O)O)C

InChI

InChI=1S/C30H44O4/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/h8,11-12,19-21,23,32H,9-10,13-17H2,1-7H3,(H,33,34)

InChIKey

DFSIQVYXMRYQGI-UHFFFAOYSA-N

Compound name

5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-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]+	469.33125	211.5
[M+Na]+	491.31319	219.3
[M+NH4]+	486.35779	226.8
[M+K]+	507.28713	202.5
[M-H]-	467.31669	213.3
[M+Na-2H]-	489.29864	216.5
[M]+	468.32342	214.0
[M]-	468.32452	214.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.33125

211.5

[M+Na]+

491.31319

219.3

[M+NH4]+

486.35779

226.8

[M+K]+

507.28713

202.5

[M-H]-

467.31669

213.3

[M+Na-2H]-

489.29864

216.5

[M]+

468.32342

214.0

[M]-

468.32452

214.0

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

16beta-16-hydroxy-3-oxo-1,12-oleanadien-28-oic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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