CID 164961

19-hydroxydeoxycorticosterone

Structural Information

Molecular Formula
C21H30O4
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)CCC4=CC(=O)CC[C@]34CO
InChI
InChI=1S/C21H30O4/c1-20-8-7-17-15(16(20)4-5-18(20)19(25)11-22)3-2-13-10-14(24)6-9-21(13,17)12-23/h10,15-18,22-23H,2-9,11-12H2,1H3/t15-,16-,17-,18+,20-,21+/m0/s1
InChIKey
LFISWQXWWGJHBL-ZOCXKQACSA-N
Compound name
(8S,9S,10S,13S,14S,17S)-17-(2-hydroxyacetyl)-10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

30
Patents

346.21442 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.22170 185.5
[M+Na]+ 369.20364 192.5
[M+NH4]+ 364.24824 196.0
[M+K]+ 385.17758 184.5
[M-H]- 345.20714 186.0
[M+Na-2H]- 367.18909 185.8
[M]+ 346.21387 186.5
[M]- 346.21497 186.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe