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	211.1
[M+Na]+	491.31319	218.0
[M-H]-	467.31669	212.8
[M+NH4]+	486.35779	233.2
[M+K]+	507.28713	212.4
[M+H-H2O]+	451.32123	202.0
[M+HCOO]-	513.32217	210.3
[M+CH3COO]-	527.33782	216.7
[M+Na-2H]-	489.29864	212.2
[M]+	468.32342	206.2
[M]-	468.32452	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.33125

211.1

[M+Na]+

491.31319

218.0

[M-H]-

467.31669

212.8

[M+NH4]+

486.35779

233.2

[M+K]+

507.28713

212.4

[M+H-H2O]+

451.32123

202.0

[M+HCOO]-

513.32217

210.3

[M+CH3COO]-

527.33782

216.7

[M+Na-2H]-

489.29864

212.2

[M]+

468.32342

206.2

[M]-

468.32452

206.2

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

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