Ethinylestradiol-17-sulfate (C20H24O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H24O5S/c1-3-20(25-26(22,23)24)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21H,4,6,8-11H2,2H3,(H,22,23,24)/t16-,17-,18+,19+,20+/m1/s1

InChIKey

JHKCCDZKVDAGJH-SLHNCBLASA-N

Compound name

[(8R,9S,13S,14S,17R)-17-ethynyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] hydrogen sulfate

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]+	377.141706	199.4
[M+Na]+	399.123648	210.8
[M-H]-	375.127154	201.0
[M+NH4]+	394.168253	217.5
[M+K]+	415.097588	199.9
[M+H-H2O]+	359.131690	190.3
[M+HCOO]-	421.132631	200.9
[M+CH3COO]-	435.148281	206.5
[M+Na-2H]-	397.109096	201.5
[M]+	376.13388142	194.6
[M]-	376.13497858	194.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.141706

199.4

[M+Na]+

399.123648

210.8

[M-H]-

375.127154

201.0

[M+NH4]+

394.168253

217.5

[M+K]+

415.097588

199.9

[M+H-H2O]+

359.131690

190.3

[M+HCOO]-

421.132631

200.9

[M+CH3COO]-

435.148281

206.5

[M+Na-2H]-

397.109096

201.5

[M]+

376.13388142

194.6

[M]-

376.13497858

194.6

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

Ethinylestradiol-17-sulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe