CID 53481012

11beta-hydroxy-3,20-dioxopregn-4-en-21-oic acid

Structural Information

Molecular Formula
C22H32O5
SMILES
C[C@]12CCC(=O)C=C1CCC3C2[C@H](C[C@]4(C3CCC4C(CC(=O)O)O)C)O
InChI
InChI=1S/C22H32O5/c1-21-8-7-13(23)9-12(21)3-4-14-15-5-6-16(17(24)10-19(26)27)22(15,2)11-18(25)20(14)21/h9,14-18,20,24-25H,3-8,10-11H2,1-2H3,(H,26,27)/t14?,15?,16?,17?,18-,20?,21-,22-/m0/s1
InChIKey
MSUMOHDXPKCNSB-ZUNXIJJCSA-N
Compound name
3-hydroxy-3-[(10R,11S,13S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

376.22498 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.23226 190.7
[M+Na]+ 399.21420 196.4
[M+NH4]+ 394.25880 200.0
[M+K]+ 415.18814 190.2
[M-H]- 375.21770 189.9
[M+Na-2H]- 397.19965 189.4
[M]+ 376.22443 191.0
[M]- 376.22553 191.0
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

No patent data available for this compound.