CID 72078

Prednisolone phosphate

Structural Information

Molecular Formula
C21H29O8P
SMILES
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COP(=O)(O)O)O)CCC4=CC(=O)C=C[C@]34C)O
InChI
InChI=1S/C21H29O8P/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h5,7,9,14-16,18,23,25H,3-4,6,8,10-11H2,1-2H3,(H2,26,27,28)/t14-,15-,16-,18+,19-,20-,21-/m0/s1
InChIKey
JDOZJEUDSLGTLU-VWUMJDOOSA-N
Compound name
[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

127
References

28264
Patents

440.16 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.16728 196.0
[M+Na]+ 463.14922 200.0
[M+NH4]+ 458.19382 203.8
[M+K]+ 479.12316 194.9
[M-H]- 439.15272 192.4
[M+Na-2H]- 461.13467 195.8
[M]+ 440.15945 195.3
[M]- 440.16055 195.3
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