CID 92730

11alpha-hydroxyprogesterone

Structural Information

Molecular Formula
C21H30O3
SMILES
CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C
InChI
InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18+,19+,20-,21+/m0/s1
InChIKey
BFZHCUBIASXHPK-QJSKAATBSA-N
Compound name
(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

89
References

1131
Patents

330.21948 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.22676 181.4
[M+Na]+ 353.20870 186.7
[M-H]- 329.21220 184.5
[M+NH4]+ 348.25330 203.4
[M+K]+ 369.18264 181.1
[M+H-H2O]+ 313.21674 175.8
[M+HCOO]- 375.21768 189.6
[M+CH3COO]- 389.23333 211.1
[M+Na-2H]- 351.19415 179.9
[M]+ 330.21893 175.2
[M]- 330.22003 175.2
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.