PubChemLite - 18-episcalar-17(25)-en-19-ol (C25H42O)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC3[C@]([C@@H]1CCC(=C)[C@H]2CO)(CCC4[C@@]3(CCCC4(C)C)C)C

InChI

InChI=1S/C25H42O/c1-17-8-9-20-23(4,18(17)16-26)14-11-21-24(5)13-7-12-22(2,3)19(24)10-15-25(20,21)6/h18-21,26H,1,7-16H2,2-6H3/t18-,19?,20-,21?,23-,24+,25+/m1/s1

InChIKey

WVKSTABIRLGGSH-WDIKVJQRSA-N

Compound name

[(1R,4aS,4bR,10aS,12aS)-4b,7,7,10a,12a-pentamethyl-2-methylidene-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-1-yl]methanol

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]+	359.33086	191.6
[M+Na]+	381.31280	195.8
[M-H]-	357.31630	193.6
[M+NH4]+	376.35740	214.4
[M+K]+	397.28674	189.3
[M+H-H2O]+	341.32084	183.6
[M+HCOO]-	403.32178	195.0
[M+CH3COO]-	417.33743	198.3
[M+Na-2H]-	379.29825	191.2
[M]+	358.32303	182.2
[M]-	358.32413	182.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.33086

191.6

[M+Na]+

381.31280

195.8

[M-H]-

357.31630

193.6

[M+NH4]+

376.35740

214.4

[M+K]+

397.28674

189.3

[M+H-H2O]+

341.32084

183.6

[M+HCOO]-

403.32178

195.0

[M+CH3COO]-

417.33743

198.3

[M+Na-2H]-

379.29825

191.2

[M]+

358.32303

182.2

[M]-

358.32413

182.2

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

18-episcalar-17(25)-en-19-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe