PubChemLite - Estradiol 3-sulfamate (C18H25NO4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H25NO4S/c1-18-9-8-14-13-5-3-12(23-24(19,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,20H,2,4,6-9H2,1H3,(H2,19,21,22)/t14-,15-,16+,17+,18+/m1/s1

InChIKey

YXYXCSOJKUAPJI-ZBRFXRBCSA-N

Compound name

[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate

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]+	352.15770	177.3
[M+Na]+	374.13964	185.1
[M+NH4]+	369.18424	186.9
[M+K]+	390.11358	178.0
[M-H]-	350.14314	178.5
[M+Na-2H]-	372.12509	179.3
[M]+	351.14987	179.1
[M]-	351.15097	179.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

352.15770

177.3

[M+Na]+

374.13964

185.1

[M+NH4]+

369.18424

186.9

[M+K]+

390.11358

178.0

[M-H]-

350.14314

178.5

[M+Na-2H]-

372.12509

179.3

[M]+

351.14987

179.1

[M]-

351.15097

179.1

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

Estradiol 3-sulfamate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe