CID 58701634

Dechloroalclometasone dipropionate

Structural Information

Molecular Formula
C28H38O7
SMILES
CCC(=O)OCC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)C)OC(=O)CC
InChI
InChI=1S/C28H38O7/c1-6-23(32)34-15-22(31)28(35-24(33)7-2)16(3)12-20-19-9-8-17-13-18(29)10-11-26(17,4)25(19)21(30)14-27(20,28)5/h10-11,13,16,19-21,25,30H,6-9,12,14-15H2,1-5H3/t16-,19+,20+,21+,25-,26+,27+,28+/m1/s1
InChIKey
MOBDTSZFGVHTSP-FSFJKGNNSA-N
Compound name
[2-[(8S,9S,10R,11S,13S,14S,16R,17R)-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
1
Annotation Hits

0
References

3
Patents

486.26175 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.26903 214.5
[M+Na]+ 509.25097 218.7
[M-H]- 485.25447 216.8
[M+NH4]+ 504.29557 231.6
[M+K]+ 525.22491 215.5
[M+H-H2O]+ 469.25901 209.7
[M+HCOO]- 531.25995 220.3
[M+CH3COO]- 545.27560 240.0
[M+Na-2H]- 507.23642 211.4
[M]+ 486.26120 216.4
[M]- 486.26230 216.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe