CID 94330

Cortisol octanoate

Structural Information

Molecular Formula
C29H44O6
SMILES
CCCCCCCC(=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/C29H44O6/c1-4-5-6-7-8-9-25(33)35-18-24(32)29(34)15-13-22-21-11-10-19-16-20(30)12-14-27(19,2)26(21)23(31)17-28(22,29)3/h16,21-23,26,31,34H,4-15,17-18H2,1-3H3/t21-,22-,23-,26+,27-,28-,29-/m0/s1
InChIKey
VWVPRYMOFYIOOZ-KAQKJVHQSA-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] octanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

282
Patents

488.31378 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.32106 221.4
[M+Na]+ 511.30300 223.2
[M-H]- 487.30650 221.3
[M+NH4]+ 506.34760 237.5
[M+K]+ 527.27694 218.0
[M+H-H2O]+ 471.31104 215.9
[M+HCOO]- 533.31198 224.6
[M+CH3COO]- 547.32763 237.9
[M+Na-2H]- 509.28845 217.3
[M]+ 488.31323 219.7
[M]- 488.31433 219.7
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.