PubChemLite - 3-oxo-12-ursen-28-oic acid (C30H46O3)

Structural Information

Molecular Formula

SMILES

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2C1C)C)C(=O)O

InChI

InChI=1S/C30H46O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-22,24H,9-17H2,1-7H3,(H,32,33)

InChIKey

MUCRYNWJQNHDJH-UHFFFAOYSA-N

Compound name

1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,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]+	455.35198	214.4
[M+Na]+	477.33392	222.3
[M+NH4]+	472.37852	229.4
[M+K]+	493.30786	206.0
[M-H]-	453.33742	216.9
[M+Na-2H]-	475.31937	217.7
[M]+	454.34415	217.0
[M]-	454.34525	217.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.35198

214.4

[M+Na]+

477.33392

222.3

[M+NH4]+

472.37852

229.4

[M+K]+

493.30786

206.0

[M-H]-

453.33742

216.9

[M+Na-2H]-

475.31937

217.7

[M]+

454.34415

217.0

[M]-

454.34525

217.0

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

3-oxo-12-ursen-28-oic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe