PubChemLite - 3-oxo-olean-12-en-28-oic acid (C30H46O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C(C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O)C)C)(C)C

InChI

InChI=1S/C30H46O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-22H,9-18H2,1-7H3,(H,32,33)/t20?,21?,22?,27-,28+,29+,30-/m0/s1

InChIKey

FMIMFCRXYXVFTA-YUVMXPMLSA-N

Compound name

(4aS,6aS,6bR,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-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]+	455.35198	212.5
[M+Na]+	477.33392	219.9
[M+NH4]+	472.37852	228.5
[M+K]+	493.30786	202.4
[M-H]-	453.33742	214.9
[M+Na-2H]-	475.31937	217.3
[M]+	454.34415	215.1
[M]-	454.34525	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.35198

212.5

[M+Na]+

477.33392

219.9

[M+NH4]+

472.37852

228.5

[M+K]+

493.30786

202.4

[M-H]-

453.33742

214.9

[M+Na-2H]-

475.31937

217.3

[M]+

454.34415

215.1

[M]-

454.34525

215.1

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

3-oxo-olean-12-en-28-oic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe