CID 6714002

Prednicarbate

Structural Information

Molecular Formula
C27H36O8
SMILES
CCC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)OC(=O)OCC
InChI
InChI=1S/C27H36O8/c1-5-22(31)34-15-21(30)27(35-24(32)33-6-2)12-10-19-18-8-7-16-13-17(28)9-11-25(16,3)23(18)20(29)14-26(19,27)4/h9,11,13,18-20,23,29H,5-8,10,12,14-15H2,1-4H3/t18-,19-,20-,23+,25-,26-,27-/m0/s1
InChIKey
FNPXMHRZILFCKX-KAJVQRHHSA-N
Compound name
[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

117
References

15720
Patents

488.24103 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.24831 214.1
[M+Na]+ 511.23025 217.7
[M-H]- 487.23375 216.3
[M+NH4]+ 506.27485 230.8
[M+K]+ 527.20419 215.4
[M+H-H2O]+ 471.23829 209.0
[M+HCOO]- 533.23923 220.5
[M+CH3COO]- 547.25488 237.4
[M+Na-2H]- 509.21570 212.4
[M]+ 488.24048 216.7
[M]- 488.24158 216.7
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.