CID 68655

Meclorisone dibutyrate

Structural Information

Molecular Formula
C30H40Cl2O6
SMILES
CCCC(=O)OCC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)Cl)Cl)C)C)OC(=O)CCC
InChI
InChI=1S/C30H40Cl2O6/c1-6-8-25(35)37-17-24(34)30(38-26(36)9-7-2)18(3)14-22-21-11-10-19-15-20(33)12-13-27(19,4)29(21,32)23(31)16-28(22,30)5/h12-13,15,18,21-23H,6-11,14,16-17H2,1-5H3/t18-,21+,22+,23+,27+,28+,29+,30+/m1/s1
InChIKey
HUXCOHMTWUSXGY-GAPIFECDSA-N
Compound name
[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-17-butanoyloxy-9,11-dichloro-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3179
Patents

566.2202 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.22748 224.9
[M+Na]+ 589.20942 231.6
[M-H]- 565.21292 228.4
[M+NH4]+ 584.25402 243.2
[M+K]+ 605.18336 225.4
[M+H-H2O]+ 549.21746 221.9
[M+HCOO]- 611.21840 223.4
[M+CH3COO]- 625.23405 251.2
[M+Na-2H]- 587.19487 221.9
[M]+ 566.21965 231.9
[M]- 566.22075 231.9
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