Gestadienol [inn] (C20H26O3)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=CC4=CC(=O)CC[C@H]34)C)O

InChI

InChI=1S/C20H26O3/c1-12(21)20(23)10-8-18-17-5-3-13-11-14(22)4-6-15(13)16(17)7-9-19(18,20)2/h3,5,11,15-18,23H,4,6-10H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1

InChIKey

GDTZPEHTYWXYAR-XGXHKTLJSA-N

Compound name

(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-13-methyl-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

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]+	315.195476	176.5
[M+Na]+	337.177418	182.4
[M-H]-	313.180924	180.0
[M+NH4]+	332.222023	199.0
[M+K]+	353.151358	176.9
[M+H-H2O]+	297.185460	170.7
[M+HCOO]-	359.186401	186.7
[M+CH3COO]-	373.202051	185.9
[M+Na-2H]-	335.162866	177.0
[M]+	314.18765142	171.1
[M]-	314.18874858	171.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

315.195476

176.5

[M+Na]+

337.177418

182.4

[M-H]-

313.180924

180.0

[M+NH4]+

332.222023

199.0

[M+K]+

353.151358

176.9

[M+H-H2O]+

297.185460

170.7

[M+HCOO]-

359.186401

186.7

[M+CH3COO]-

373.202051

185.9

[M+Na-2H]-

335.162866

177.0

[M]+

314.18765142

171.1

[M]-

314.18874858

171.1

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

Gestadienol [inn]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe