PubChemLite - 26,27-dinor-cholest-5-en-23-yn-3beta-ol (C25H38O)

Structural Information

Molecular Formula

SMILES

CC#CC[C@@H](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/C25H38O/c1-5-6-7-17(2)21-10-11-22-20-9-8-18-16-19(26)12-14-24(18,3)23(20)13-15-25(21,22)4/h8,17,19-23,26H,7,9-16H2,1-4H3/t17-,19+,20+,21-,22+,23+,24+,25-/m1/s1

InChIKey

QIVWKKGISABDKH-NMQWMWRVSA-N

Compound name

(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-hex-4-yn-2-yl]-10,13-dimethyl-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]+	355.29955	194.6
[M+Na]+	377.28149	202.9
[M-H]-	353.28499	196.1
[M+NH4]+	372.32609	213.8
[M+K]+	393.25543	188.6
[M+H-H2O]+	337.28953	183.2
[M+HCOO]-	399.29047	197.5
[M+CH3COO]-	413.30612	200.8
[M+Na-2H]-	375.26694	190.8
[M]+	354.29172	182.8
[M]-	354.29282	182.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

355.29955

194.6

[M+Na]+

377.28149

202.9

[M-H]-

353.28499

196.1

[M+NH4]+

372.32609

213.8

[M+K]+

393.25543

188.6

[M+H-H2O]+

337.28953

183.2

[M+HCOO]-

399.29047

197.5

[M+CH3COO]-

413.30612

200.8

[M+Na-2H]-

375.26694

190.8

[M]+

354.29172

182.8

[M]-

354.29282

182.8

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

26,27-dinor-cholest-5-en-23-yn-3beta-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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