CID 17756755

Prednisolone-16alpha-carboxylic acid

Structural Information

Molecular Formula
C22H28O7
SMILES
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@H]([C@@]2(C(=O)CO)O)C(=O)O)CCC4=CC(=O)C=C[C@]34C)O
InChI
InChI=1S/C22H28O7/c1-20-6-5-12(24)7-11(20)3-4-13-14-8-15(19(27)28)22(29,17(26)10-23)21(14,2)9-16(25)18(13)20/h5-7,13-16,18,23,25,29H,3-4,8-10H2,1-2H3,(H,27,28)/t13-,14-,15-,16-,18+,20-,21-,22-/m0/s1
InChIKey
KDXQRWCHLWOYTA-YENSXTRCSA-N
Compound name
(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

404.1835 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.19078 193.3
[M+Na]+ 427.17272 199.2
[M-H]- 403.17622 193.0
[M+NH4]+ 422.21732 212.0
[M+K]+ 443.14666 194.7
[M+H-H2O]+ 387.18076 190.1
[M+HCOO]- 449.18170 197.6
[M+CH3COO]- 463.19735 218.0
[M+Na-2H]- 425.15817 193.0
[M]+ 404.18295 190.0
[M]- 404.18405 190.0
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

patents stripe