CID 107603

Clocortolone caproate

Structural Information

Molecular Formula
C28H38ClFO5
SMILES
CCCCCC(=O)OCC(=O)[C@H]1[C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)Cl)O)C)C
InChI
InChI=1S/C28H38ClFO5/c1-5-6-7-8-24(34)35-15-22(32)25-16(2)11-18-19-13-21(30)20-12-17(31)9-10-27(20,4)28(19,29)23(33)14-26(18,25)3/h9-10,12,16,18-19,21,23,25,33H,5-8,11,13-15H2,1-4H3/t16-,18+,19+,21+,23+,25-,26+,27+,28+/m1/s1
InChIKey
MMTRTBFDFNRBQO-ANHDKODLSA-N
Compound name
[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

508.23917 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.24645 219.3
[M+Na]+ 531.22839 225.9
[M-H]- 507.23189 220.8
[M+NH4]+ 526.27299 237.2
[M+K]+ 547.20233 218.9
[M+H-H2O]+ 491.23643 214.3
[M+HCOO]- 553.23737 220.6
[M+CH3COO]- 567.25302 243.0
[M+Na-2H]- 529.21384 214.8
[M]+ 508.23862 221.2
[M]- 508.23972 221.2
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