PubChemLite - Estra-1,3,5,7,9-pentaene-3,17-diol, 3-(hydrogen sulfate), monosodium salt, (17alpha)- (C18H20O5S)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC3=C(C1CC[C@H]2O)C=CC4=C3C=CC(=C4)OS(=O)(=O)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/h2-5,10,16-17,19H,6-9H2,1H3,(H,20,21,22)/t16?,17-,18+/m1/s1

InChIKey

SRBSGOKELQMODX-RWZMTBSZSA-N

Compound name

[(13S,17R)-17-hydroxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[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	177.6
[M+Na]+	371.09237	185.8
[M-H]-	347.09587	180.8
[M+NH4]+	366.13697	196.9
[M+K]+	387.06631	181.2
[M+H-H2O]+	331.10041	173.4
[M+HCOO]-	393.10135	186.5
[M+CH3COO]-	407.11700	187.6
[M+Na-2H]-	369.07782	182.7
[M]+	348.10260	180.1
[M]-	348.10370	180.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.11043

177.6

[M+Na]+

371.09237

185.8

[M-H]-

347.09587

180.8

[M+NH4]+

366.13697

196.9

[M+K]+

387.06631

181.2

[M+H-H2O]+

331.10041

173.4

[M+HCOO]-

393.10135

186.5

[M+CH3COO]-

407.11700

187.6

[M+Na-2H]-

369.07782

182.7

[M]+

348.10260

180.1

[M]-

348.10370

180.1

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

Estra-1,3,5,7,9-pentaene-3,17-diol, 3-(hydrogen sulfate), monosodium salt, (17alpha)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe