PubChemLite - Equilin sulfate (C18H20O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H20O5S/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,2,6-9H2,1H3,(H,20,21,22)/t14-,16+,18+/m1/s1

InChIKey

YJBYRYVLFAUXBJ-HFTRVMKXSA-N

Compound name

[(9S,13S,14S)-13-methyl-17-oxo-9,11,12,14,15,16-hexahydro-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]+	349.11043	177.7
[M+Na]+	371.09237	185.7
[M-H]-	347.09587	181.9
[M+NH4]+	366.13697	197.5
[M+K]+	387.06631	181.3
[M+H-H2O]+	331.10041	173.3
[M+HCOO]-	393.10135	186.9
[M+CH3COO]-	407.11700	207.0
[M+Na-2H]-	369.07782	182.2
[M]+	348.10260	179.9
[M]-	348.10370	179.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.11043

177.7

[M+Na]+

371.09237

185.7

[M-H]-

347.09587

181.9

[M+NH4]+

366.13697

197.5

[M+K]+

387.06631

181.3

[M+H-H2O]+

331.10041

173.3

[M+HCOO]-

393.10135

186.9

[M+CH3COO]-

407.11700

207.0

[M+Na-2H]-

369.07782

182.2

[M]+

348.10260

179.9

[M]-

348.10370

179.9

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

Equilin sulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe