CID 5952

Deoxycorticosterone acetate

Structural Information

Molecular Formula
C23H32O4
SMILES
CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
InChI
InChI=1S/C23H32O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h12,17-20H,4-11,13H2,1-3H3/t17-,18-,19-,20+,22-,23-/m0/s1
InChIKey
VPGRYOFKCNULNK-ACXQXYJUSA-N
Compound name
[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

760
References

17517
Patents

372.23007 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.23735 192.0
[M+Na]+ 395.21929 195.7
[M-H]- 371.22279 195.6
[M+NH4]+ 390.26389 212.3
[M+K]+ 411.19323 191.2
[M+H-H2O]+ 355.22733 185.8
[M+HCOO]- 417.22827 200.3
[M+CH3COO]- 431.24392 219.6
[M+Na-2H]- 393.20474 189.6
[M]+ 372.22952 187.8
[M]- 372.23062 187.8
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.