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	178.2
[M+Na]+	374.13964	184.2
[M-H]-	350.14314	181.0
[M+NH4]+	369.18424	197.3
[M+K]+	390.11358	179.6
[M+H-H2O]+	334.14768	173.7
[M+HCOO]-	396.14862	185.8
[M+CH3COO]-	410.16427	210.6
[M+Na-2H]-	372.12509	181.6
[M]+	351.14987	176.6
[M]-	351.15097	176.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

352.15770

178.2

[M+Na]+

374.13964

184.2

[M-H]-

350.14314

181.0

[M+NH4]+

369.18424

197.3

[M+K]+

390.11358

179.6

[M+H-H2O]+

334.14768

173.7

[M+HCOO]-

396.14862

185.8

[M+CH3COO]-

410.16427

210.6

[M+Na-2H]-

372.12509

181.6

[M]+

351.14987

176.6

[M]-

351.15097

176.6

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