PubChemLite - Cholest-5-en-23-yn-3beta-ol (C27H42O)

Structural Information

Molecular Formula

SMILES

C[C@H](CC#CC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

InChI

InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1

InChIKey

DGVAMOFXXLTRHE-DPAQBDIFSA-N

Compound name

(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-4-yn-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-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]+	383.33086	203.4
[M+Na]+	405.31280	210.5
[M-H]-	381.31630	204.4
[M+NH4]+	400.35740	221.5
[M+K]+	421.28674	196.4
[M+H-H2O]+	365.32084	192.0
[M+HCOO]-	427.32178	204.6
[M+CH3COO]-	441.33743	208.5
[M+Na-2H]-	403.29825	197.5
[M]+	382.32303	191.4
[M]-	382.32413	191.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.33086

203.4

[M+Na]+

405.31280

210.5

[M-H]-

381.31630

204.4

[M+NH4]+

400.35740

221.5

[M+K]+

421.28674

196.4

[M+H-H2O]+

365.32084

192.0

[M+HCOO]-

427.32178

204.6

[M+CH3COO]-

441.33743

208.5

[M+Na-2H]-

403.29825

197.5

[M]+

382.32303

191.4

[M]-

382.32413

191.4

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

Cholest-5-en-23-yn-3beta-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe