CID 636374

Alclometasone dipropionate

Structural Information

Molecular Formula
C28H37ClO7
SMILES
CCC(=O)OCC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2[C@@H](CC4=CC(=O)C=C[C@]34C)Cl)O)C)C)OC(=O)CC
InChI
InChI=1S/C28H37ClO7/c1-6-22(33)35-14-21(32)28(36-23(34)7-2)15(3)10-18-24-19(29)12-16-11-17(30)8-9-26(16,4)25(24)20(31)13-27(18,28)5/h8-9,11,15,18-20,24-25,31H,6-7,10,12-14H2,1-5H3/t15-,18+,19-,20+,24-,25+,26+,27+,28+/m1/s1
InChIKey
DJHCCTTVDRAMEH-DUUJBDRPSA-N
Compound name
[2-[(7R,8S,9S,10R,11S,13S,14S,16R,17R)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

42
References

9666
Patents

520.2228 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.23008 216.6
[M+Na]+ 543.21202 223.3
[M+NH4]+ 538.25662 225.4
[M+K]+ 559.18596 215.0
[M-H]- 519.21552 215.3
[M+Na-2H]- 541.19747 216.6
[M]+ 520.22225 217.5
[M]- 520.22335 217.5
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