PubChemLite - Estradiol disulfate (C18H24O8S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H24O8S2/c1-18-9-8-14-13-5-3-12(25-27(19,20)21)10-11(13)2-4-15(14)16(18)6-7-17(18)26-28(22,23)24/h3,5,10,14-17H,2,4,6-9H2,1H3,(H,19,20,21)(H,22,23,24)/t14-,15-,16+,17+,18+/m1/s1

InChIKey

VPLAJGAMHNQZIY-ZBRFXRBCSA-N

Compound name

[(8R,9S,13S,14S,17S)-13-methyl-3-sulfooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[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]+	433.09853	192.9
[M+Na]+	455.08047	197.7
[M-H]-	431.08397	193.5
[M+NH4]+	450.12507	207.9
[M+K]+	471.05441	194.8
[M+H-H2O]+	415.08851	190.5
[M+HCOO]-	477.08945	193.2
[M+CH3COO]-	491.10510	216.3
[M+Na-2H]-	453.06592	200.4
[M]+	432.09070	196.9
[M]-	432.09180	196.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.09853

192.9

[M+Na]+

455.08047

197.7

[M-H]-

431.08397

193.5

[M+NH4]+

450.12507

207.9

[M+K]+

471.05441

194.8

[M+H-H2O]+

415.08851

190.5

[M+HCOO]-

477.08945

193.2

[M+CH3COO]-

491.10510

216.3

[M+Na-2H]-

453.06592

200.4

[M]+

432.09070

196.9

[M]-

432.09180

196.9

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

Estradiol disulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe