PubChemLite - Betulinic acid, 3-o-crotonate (C34H52O4)

Structural Information

Molecular Formula

SMILES

C/C=C/C(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H]5C(CC[C@@]5(CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)C(=O)O)C(=C)C)C

InChI

InChI=1S/C34H52O4/c1-9-10-27(35)38-26-15-16-31(6)24(30(26,4)5)14-17-33(8)25(31)12-11-23-28-22(21(2)3)13-18-34(28,29(36)37)20-19-32(23,33)7/h9-10,22-26,28H,2,11-20H2,1,3-8H3,(H,36,37)/b10-9+/t22?,23-,24+,25-,26+,28-,31+,32-,33-,34+/m1/s1

InChIKey

GKLTYMVQESOHKZ-ILEIVKMSSA-N

Compound name

(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(E)-but-2-enoyl]oxy-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]+	525.39382	229.2
[M+Na]+	547.37576	231.5
[M-H]-	523.37926	229.9
[M+NH4]+	542.42036	249.0
[M+K]+	563.34970	224.6
[M+H-H2O]+	507.38380	222.5
[M+HCOO]-	569.38474	225.9
[M+CH3COO]-	583.40039	249.2
[M+Na-2H]-	545.36121	222.7
[M]+	524.38599	222.2
[M]-	524.38709	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.39382

229.2

[M+Na]+

547.37576

231.5

[M-H]-

523.37926

229.9

[M+NH4]+

542.42036

249.0

[M+K]+

563.34970

224.6

[M+H-H2O]+

507.38380

222.5

[M+HCOO]-

569.38474

225.9

[M+CH3COO]-

583.40039

249.2

[M+Na-2H]-

545.36121

222.7

[M]+

524.38599

222.2

[M]-

524.38709

222.2

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

Betulinic acid, 3-o-crotonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe