PubChemLite - Quinestrol (C25H32O2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)OC5CCCC5

InChI

InChI=1S/C25H32O2/c1-3-25(26)15-13-23-22-10-8-17-16-19(27-18-6-4-5-7-18)9-11-20(17)21(22)12-14-24(23,25)2/h1,9,11,16,18,21-23,26H,4-8,10,12-15H2,2H3/t21-,22-,23+,24+,25+/m1/s1

InChIKey

PWZUUYSISTUNDW-VAFBSOEGSA-N

Compound name

(8R,9S,13S,14S,17R)-3-cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-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]+	365.24751	192.1
[M+Na]+	387.22945	201.3
[M+NH4]+	382.27405	200.7
[M+K]+	403.20339	189.6
[M-H]-	363.23295	188.0
[M+Na-2H]-	385.21490	192.2
[M]+	364.23968	191.7
[M]-	364.24078	191.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.24751

192.1

[M+Na]+

387.22945

201.3

[M+NH4]+

382.27405

200.7

[M+K]+

403.20339

189.6

[M-H]-

363.23295

188.0

[M+Na-2H]-

385.21490

192.2

[M]+

364.23968

191.7

[M]-

364.24078

191.7

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

Quinestrol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe