CID 15159004

Dexamethasone cipecilate

Structural Information

Molecular Formula
C33H43FO7
SMILES
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C5CCCCC5)OC(=O)C6CC6)C)O)F)C
InChI
InChI=1S/C33H43FO7/c1-19-15-25-24-12-11-22-16-23(35)13-14-30(22,2)32(24,34)26(36)17-31(25,3)33(19,41-29(39)21-9-10-21)27(37)18-40-28(38)20-7-5-4-6-8-20/h13-14,16,19-21,24-26,36H,4-12,15,17-18H2,1-3H3/t19-,24+,25+,26+,30+,31+,32+,33+/m1/s1
InChIKey
JPTKVJWWVFLEJL-GVPGRCOTSA-N
Compound name
[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-17-(cyclopropanecarbonyloxy)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclohexanecarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

604
Patents

570.29926 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.30654 232.0
[M+Na]+ 593.28848 234.7
[M-H]- 569.29198 237.5
[M+NH4]+ 588.33308 241.5
[M+K]+ 609.26242 232.5
[M+H-H2O]+ 553.29652 226.1
[M+HCOO]- 615.29746 230.6
[M+CH3COO]- 629.31311 252.5
[M+Na-2H]- 591.27393 226.2
[M]+ 570.29871 230.2
[M]- 570.29981 230.2
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