CID 71206

Prednisolone steaglate

Structural Information

Molecular Formula
C41H64O8
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC(=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)O
InChI
InChI=1S/C41H64O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36(45)49-29-37(46)48-28-35(44)41(47)25-23-33-32-21-20-30-26-31(42)22-24-39(30,2)38(32)34(43)27-40(33,41)3/h22,24,26,32-34,38,43,47H,4-21,23,25,27-29H2,1-3H3/t32-,33-,34-,38+,39-,40-,41-/m0/s1
InChIKey
RBJROVWIRLFZFC-PNLFXGMVSA-N
Compound name
[2-[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-oxoethoxy]-2-oxoethyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

862
Patents

684.46014 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.46742 271.0
[M+Na]+ 707.44936 267.5
[M-H]- 683.45286 268.3
[M+NH4]+ 702.49396 278.4
[M+K]+ 723.42330 262.5
[M+H-H2O]+ 667.45740 264.2
[M+HCOO]- 729.45834 270.7
[M+CH3COO]- 743.47399 274.3
[M+Na-2H]- 705.43481 262.5
[M]+ 684.45959 275.9
[M]- 684.46069 275.9
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