PubChemLite - Quinestradol (C23H32O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H32O3/c1-23-11-10-18-17-9-7-16(26-15-4-2-3-5-15)12-14(17)6-8-19(18)20(23)13-21(24)22(23)25/h7,9,12,15,18-22,24-25H,2-6,8,10-11,13H2,1H3/t18-,19-,20+,21-,22+,23+/m1/s1

InChIKey

ODYKCPYPRCJXLY-PZORDLPLSA-N

Compound name

(8R,9S,13S,14S,16R,17R)-3-cyclopentyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

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]+	357.24242	188.8
[M+Na]+	379.22436	192.6
[M-H]-	355.22786	193.9
[M+NH4]+	374.26896	208.5
[M+K]+	395.19830	185.9
[M+H-H2O]+	339.23240	182.6
[M+HCOO]-	401.23334	197.9
[M+CH3COO]-	415.24899	196.6
[M+Na-2H]-	377.20981	184.9
[M]+	356.23459	181.5
[M]-	356.23569	181.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.24242

188.8

[M+Na]+

379.22436

192.6

[M-H]-

355.22786

193.9

[M+NH4]+

374.26896

208.5

[M+K]+

395.19830

185.9

[M+H-H2O]+

339.23240

182.6

[M+HCOO]-

401.23334

197.9

[M+CH3COO]-

415.24899

196.6

[M+Na-2H]-

377.20981

184.9

[M]+

356.23459

181.5

[M]-

356.23569

181.5

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

Quinestradol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe