PubChemLite - 4-hydroxyestrone sulfate (C18H22O6S)

Structural Information

Molecular Formula

SMILES

C[C@@]12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4O)OS(=O)(=O)O

InChI

InChI=1S/C18H22O6S/c1-18-9-8-11-10-4-6-15(24-25(21,22)23)17(20)13(10)3-2-12(11)14(18)5-7-16(18)19/h4,6,11-12,14,20H,2-3,5,7-9H2,1H3,(H,21,22,23)/t11?,12?,14?,18-/m1/s1

InChIKey

QIJNCQNMZUTUIF-KQWCVQSUSA-N

Compound name

[(13R)-4-hydroxy-13-methyl-17-oxo-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]+	367.12098	180.5
[M+Na]+	389.10292	187.4
[M-H]-	365.10642	182.9
[M+NH4]+	384.14752	198.9
[M+K]+	405.07686	183.3
[M+H-H2O]+	349.11096	176.8
[M+HCOO]-	411.11190	186.7
[M+CH3COO]-	425.12755	208.9
[M+Na-2H]-	387.08837	184.0
[M]+	366.11315	181.5
[M]-	366.11425	181.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.12098

180.5

[M+Na]+

389.10292

187.4

[M-H]-

365.10642

182.9

[M+NH4]+

384.14752

198.9

[M+K]+

405.07686

183.3

[M+H-H2O]+

349.11096

176.8

[M+HCOO]-

411.11190

186.7

[M+CH3COO]-

425.12755

208.9

[M+Na-2H]-

387.08837

184.0

[M]+

366.11315

181.5

[M]-

366.11425

181.5

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

4-hydroxyestrone sulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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