PubChemLite - Estrone sulfate (C18H22O5S)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O

InChI

InChI=1S/C18H22O5S/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/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,18+/m1/s1

InChIKey

JKKFKPJIXZFSSB-CBZIJGRNSA-N

Compound name

[(8R,9S,13S,14S)-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]+	351.12608	178.4
[M+Na]+	373.10802	185.3
[M-H]-	349.11152	182.0
[M+NH4]+	368.15262	198.0
[M+K]+	389.08196	181.1
[M+H-H2O]+	333.11606	174.1
[M+HCOO]-	395.11700	186.1
[M+CH3COO]-	409.13265	207.4
[M+Na-2H]-	371.09347	182.1
[M]+	350.11825	179.2
[M]-	350.11935	179.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.12608

178.4

[M+Na]+

373.10802

185.3

[M-H]-

349.11152

182.0

[M+NH4]+

368.15262

198.0

[M+K]+

389.08196

181.1

[M+H-H2O]+

333.11606

174.1

[M+HCOO]-

395.11700

186.1

[M+CH3COO]-

409.13265

207.4

[M+Na-2H]-

371.09347

182.1

[M]+

350.11825

179.2

[M]-

350.11935

179.2

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

Estrone sulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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