PubChemLite - Estradiol-3-sulfate (C18H24O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H24O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,17+,18+/m1/s1

InChIKey

QZIGLSSUDXBTLJ-ZBRFXRBCSA-N

Compound name

[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[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]+	353.14171	178.9
[M+Na]+	375.12365	185.1
[M-H]-	351.12715	181.1
[M+NH4]+	370.16825	197.9
[M+K]+	391.09759	180.7
[M+H-H2O]+	335.13169	175.0
[M+HCOO]-	397.13263	184.9
[M+CH3COO]-	411.14828	205.9
[M+Na-2H]-	373.10910	182.4
[M]+	352.13388	178.7
[M]-	352.13498	178.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.14171

178.9

[M+Na]+

375.12365

185.1

[M-H]-

351.12715

181.1

[M+NH4]+

370.16825

197.9

[M+K]+

391.09759

180.7

[M+H-H2O]+

335.13169

175.0

[M+HCOO]-

397.13263

184.9

[M+CH3COO]-

411.14828

205.9

[M+Na-2H]-

373.10910

182.4

[M]+

352.13388

178.7

[M]-

352.13498

178.7

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

Estradiol-3-sulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe