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
1
Annotation Hits

1
References

109
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 212.4
[M+Na]+ 483.27172 217.1
[M+NH4]+ 478.31632 221.7
[M+K]+ 499.24566 208.4
[M-H]- 459.27522 211.1
[M+Na-2H]- 481.25717 211.7
[M]+ 460.28195 212.6
[M]- 460.28305 212.6
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