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
1
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]+ 377.232256 191.7
[M+Na]+ 399.214198 195.1
[M-H]- 375.217704 191.7
[M+NH4]+ 394.258803 210.1
[M+K]+ 415.188138 190.0
[M+H-H2O]+ 359.222240 187.3
[M+HCOO]- 421.223181 195.7
[M+CH3COO]- 435.238831 215.1
[M+Na-2H]- 397.199646 188.8
[M]+ 376.22443142 185.0
[M]- 376.22552858 185.0
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.