CID 63038

Dexamethasone phenylpropionate

Structural Information

Molecular Formula
C31H37FO6
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)CCC5=CC=CC=C5)O)C)O)F)C
InChI
InChI=1S/C31H37FO6/c1-19-15-24-23-11-10-21-16-22(33)13-14-28(21,2)30(23,32)25(34)17-29(24,3)31(19,37)26(35)18-38-27(36)12-9-20-7-5-4-6-8-20/h4-8,13-14,16,19,23-25,34,37H,9-12,15,17-18H2,1-3H3/t19-,23+,24+,25+,28+,29+,30+,31+/m1/s1
InChIKey
CTKMBLPPDDQOSU-JPYVRCQISA-N
Compound name
[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

40
Patents

524.25745 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.26473 227.1
[M+Na]+ 547.24667 232.5
[M-H]- 523.25017 230.4
[M+NH4]+ 542.29127 243.5
[M+K]+ 563.22061 226.8
[M+H-H2O]+ 507.25471 218.4
[M+HCOO]- 569.25565 231.4
[M+CH3COO]- 583.27130 243.0
[M+Na-2H]- 545.23212 224.6
[M]+ 524.25690 225.1
[M]- 524.25800 225.1
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