PubChemLite - Ethinylestradiol-3-sulfate (C20H24O5S)

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)OS(=O)(=O)O

InChI

InChI=1S/C20H24O5S/c1-3-20(21)11-9-18-17-6-4-13-12-14(25-26(22,23)24)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

WLGIWVFFGMPRLM-SLHNCBLASA-N

Compound name

[(8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-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]+	377.14171	199.4
[M+Na]+	399.12365	210.8
[M-H]-	375.12715	201.0
[M+NH4]+	394.16825	217.5
[M+K]+	415.09759	199.9
[M+H-H2O]+	359.13169	190.3
[M+HCOO]-	421.13263	200.9
[M+CH3COO]-	435.14828	206.5
[M+Na-2H]-	397.10910	201.5
[M]+	376.13388	194.6
[M]-	376.13498	194.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.14171

199.4

[M+Na]+

399.12365

210.8

[M-H]-

375.12715

201.0

[M+NH4]+

394.16825

217.5

[M+K]+

415.09759

199.9

[M+H-H2O]+

359.13169

190.3

[M+HCOO]-

421.13263

200.9

[M+CH3COO]-

435.14828

206.5

[M+Na-2H]-

397.10910

201.5

[M]+

376.13388

194.6

[M]-

376.13498

194.6

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

Ethinylestradiol-3-sulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe