PubChemLite - Brexanolone metabolite m139 (C21H34O5S)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)C

InChI

InChI=1S/C21H34O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19H,4-12H2,1-3H3,(H,23,24,25)/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1

InChIKey

MENQCIVHHONJLU-SYBPFIFISA-N

Compound name

[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-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]+	399.21998	193.1
[M+Na]+	421.20192	196.1
[M-H]-	397.20542	194.5
[M+NH4]+	416.24652	212.2
[M+K]+	437.17586	192.6
[M+H-H2O]+	381.20996	189.5
[M+HCOO]-	443.21090	194.0
[M+CH3COO]-	457.22655	218.0
[M+Na-2H]-	419.18737	193.5
[M]+	398.21215	190.5
[M]-	398.21325	190.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.21998

193.1

[M+Na]+

421.20192

196.1

[M-H]-

397.20542

194.5

[M+NH4]+

416.24652

212.2

[M+K]+

437.17586

192.6

[M+H-H2O]+

381.20996

189.5

[M+HCOO]-

443.21090

194.0

[M+CH3COO]-

457.22655

218.0

[M+Na-2H]-

419.18737

193.5

[M]+

398.21215

190.5

[M]-

398.21325

190.5

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

Brexanolone metabolite m139

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe