PubChemLite - Betulonic acid (C30H46O3)

Structural Information

Molecular Formula

SMILES

CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C(=O)O

InChI

InChI=1S/C30H46O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-22,24H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,24+,27-,28+,29+,30-/m0/s1

InChIKey

SLJTWDNVZKIDAU-SVAFSPIFSA-N

Compound name

(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-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	214.5
[M+Na]+	477.33392	219.7
[M+NH4]+	472.37852	228.8
[M+K]+	493.30786	206.1
[M-H]-	453.33742	215.5
[M+Na-2H]-	475.31937	215.8
[M]+	454.34415	216.0
[M]-	454.34525	216.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.35198

214.5

[M+Na]+

477.33392

219.7

[M+NH4]+

472.37852

228.8

[M+K]+

493.30786

206.1

[M-H]-

453.33742

215.5

[M+Na-2H]-

475.31937

215.8

[M]+

454.34415

216.0

[M]-

454.34525

216.0

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

Betulonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe