CID 107423

Hydrocortisone caproate

Structural Information

Molecular Formula
C27H40O6
SMILES
CCCCCC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O
InChI
InChI=1S/C27H40O6/c1-4-5-6-7-23(31)33-16-22(30)27(32)13-11-20-19-9-8-17-14-18(28)10-12-25(17,2)24(19)21(29)15-26(20,27)3/h14,19-21,24,29,32H,4-13,15-16H2,1-3H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1
InChIKey
XZSVYVIYKBHVMV-FOMYWIRZSA-N
Compound name
[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hexanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

97
Patents

460.2825 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.28978 213.1
[M+Na]+ 483.27172 215.8
[M-H]- 459.27522 213.5
[M+NH4]+ 478.31632 230.5
[M+K]+ 499.24566 211.0
[M+H-H2O]+ 443.27976 207.9
[M+HCOO]- 505.28070 217.0
[M+CH3COO]- 519.29635 232.2
[M+Na-2H]- 481.25717 209.9
[M]+ 460.28195 210.9
[M]- 460.28305 210.9
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.