PubChemLite - Estriol 17-sulfate (C18H24O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H24O6S/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)24-25(21,22)23/h3,5,8,13-17,19-20H,2,4,6-7,9H2,1H3,(H,21,22,23)/t13-,14-,15+,16-,17+,18+/m1/s1

InChIKey

HTAOZBHEZQGPLH-ZXXIGWHRSA-N

Compound name

[(8R,9S,13S,14S,16R,17R)-3,16-dihydroxy-13-methyl-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]+	369.13664	181.1
[M+Na]+	391.11858	187.2
[M-H]-	367.12208	182.0
[M+NH4]+	386.16318	198.7
[M+K]+	407.09252	183.0
[M+H-H2O]+	351.12662	177.7
[M+HCOO]-	413.12756	185.5
[M+CH3COO]-	427.14321	207.5
[M+Na-2H]-	389.10403	184.3
[M]+	368.12881	181.1
[M]-	368.12991	181.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.13664

181.1

[M+Na]+

391.11858

187.2

[M-H]-

367.12208

182.0

[M+NH4]+

386.16318

198.7

[M+K]+

407.09252

183.0

[M+H-H2O]+

351.12662

177.7

[M+HCOO]-

413.12756

185.5

[M+CH3COO]-

427.14321

207.5

[M+Na-2H]-

389.10403

184.3

[M]+

368.12881

181.1

[M]-

368.12991

181.1

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

Estriol 17-sulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe