PubChemLite - Betulinic 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(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)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/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1

InChIKey

QGJZLNKBHJESQX-FZFNOLFKSA-N

Compound name

(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[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	214.9
[M+Na]+	479.34957	219.6
[M+NH4]+	474.39417	229.1
[M+K]+	495.32351	206.3
[M-H]-	455.35307	215.6
[M+Na-2H]-	477.33502	215.8
[M]+	456.35980	216.3
[M]-	456.36090	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.36763

214.9

[M+Na]+

479.34957

219.6

[M+NH4]+

474.39417

229.1

[M+K]+

495.32351

206.3

[M-H]-

455.35307

215.6

[M+Na-2H]-

477.33502

215.8

[M]+

456.35980

216.3

[M]-

456.36090

216.3

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

Betulinic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe