CID 20845972

Pregnenolone sulphate

Structural Information

Molecular Formula
C21H32O5S
SMILES
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(C4)OS(=O)(=O)O)C)C
InChI
InChI=1S/C21H32O5S/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/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/t15?,16-,17+,18-,19-,20-,21+/m0/s1
InChIKey
DIJBBUIOWGGQOP-OZIWPBGVSA-N
Compound name
[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

510
References

2003
Patents

396.19705 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.20433 192.3
[M+Na]+ 419.18627 196.3
[M-H]- 395.18977 194.2
[M+NH4]+ 414.23087 211.6
[M+K]+ 435.16021 192.7
[M+H-H2O]+ 379.19431 188.5
[M+HCOO]- 441.19525 194.6
[M+CH3COO]- 455.21090 217.6
[M+Na-2H]- 417.17172 193.5
[M]+ 396.19650 191.1
[M]- 396.19760 191.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.