PubChemLite - (5z,7e)-(3s)-9,10-seco-5,7,10(19)-cholestatrien-23-yne-3,25-diol (C27H40O2)

Structural Information

Molecular Formula

SMILES

C[C@H](CC#CC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C

InChI

InChI=1S/C27H40O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,7-10,13-15,17-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1

InChIKey

WQUNXKWNJSOSOQ-DTOXIADCSA-N

Compound name

(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-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]+	397.31011	208.5
[M+Na]+	419.29205	213.7
[M-H]-	395.29555	209.5
[M+NH4]+	414.33665	221.8
[M+K]+	435.26599	201.5
[M+H-H2O]+	379.30009	197.9
[M+HCOO]-	441.30103	210.5
[M+CH3COO]-	455.31668	223.2
[M+Na-2H]-	417.27750	200.9
[M]+	396.30228	194.3
[M]-	396.30338	194.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.31011

208.5

[M+Na]+

419.29205

213.7

[M-H]-

395.29555

209.5

[M+NH4]+

414.33665

221.8

[M+K]+

435.26599

201.5

[M+H-H2O]+

379.30009

197.9

[M+HCOO]-

441.30103

210.5

[M+CH3COO]-

455.31668

223.2

[M+Na-2H]-

417.27750

200.9

[M]+

396.30228

194.3

[M]-

396.30338

194.3

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

(5z,7e)-(3s)-9,10-seco-5,7,10(19)-cholestatrien-23-yne-3,25-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe