12beta-20-ursen-12-ol (C30H50O)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@H]2[C@H]3[C@@H](CC4[C@]5(CCCC(C5CC[C@]4([C@@]3(CC[C@]2(CC=C1C)C)C)C)(C)C)C)O

InChI

InChI=1S/C30H50O/c1-19-10-14-27(5)16-17-30(8)25(24(27)20(19)2)21(31)18-23-28(6)13-9-12-26(3,4)22(28)11-15-29(23,30)7/h10,20-25,31H,9,11-18H2,1-8H3/t20-,21+,22?,23?,24-,25+,27+,28-,29+,30+/m0/s1

InChIKey

VBUWOXTVZDSTHP-HHCMUIRZSA-N

Compound name

(6aR,6aR,6bR,8aS,12R,12aS,13R,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-13-ol

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]+	427.393446	207.6
[M+Na]+	449.375388	212.7
[M-H]-	425.378894	210.0
[M+NH4]+	444.419993	230.4
[M+K]+	465.349328	205.5
[M+H-H2O]+	409.383430	196.8
[M+HCOO]-	471.384371	207.0
[M+CH3COO]-	485.400021	213.0
[M+Na-2H]-	447.360836	205.8
[M]+	426.38562142	198.8
[M]-	426.38671858	198.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.393446

207.6

[M+Na]+

449.375388

212.7

[M-H]-

425.378894

210.0

[M+NH4]+

444.419993

230.4

[M+K]+

465.349328

205.5

[M+H-H2O]+

409.383430

196.8

[M+HCOO]-

471.384371

207.0

[M+CH3COO]-

485.400021

213.0

[M+Na-2H]-

447.360836

205.8

[M]+

426.38562142

198.8

[M]-

426.38671858

198.8

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

12beta-20-ursen-12-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe