PubChemLite - Dihydrobetulonic acid (C30H48O3)

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/C30H48O3/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/h18-22,24H,8-17H2,1-7H3,(H,32,33)/t19-,20+,21-,22+,24+,27-,28+,29+,30-/m0/s1

InChIKey

OUAPNSVTUJNUMW-SVAFSPIFSA-N

Compound name

(1S,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-propan-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]+	457.36763	214.0
[M+Na]+	479.34957	218.0
[M-H]-	455.35307	215.8
[M+NH4]+	474.39417	236.9
[M+K]+	495.32351	211.3
[M+H-H2O]+	439.35761	206.9
[M+HCOO]-	501.35855	212.7
[M+CH3COO]-	515.37420	237.7
[M+Na-2H]-	477.33502	209.5
[M]+	456.35980	206.4
[M]-	456.36090	206.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.36763

214.0

[M+Na]+

479.34957

218.0

[M-H]-

455.35307

215.8

[M+NH4]+

474.39417

236.9

[M+K]+

495.32351

211.3

[M+H-H2O]+

439.35761

206.9

[M+HCOO]-

501.35855

212.7

[M+CH3COO]-

515.37420

237.7

[M+Na-2H]-

477.33502

209.5

[M]+

456.35980

206.4

[M]-

456.36090

206.4

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

Dihydrobetulonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe