CID 441336

Mometasone furoate

Structural Information

Molecular Formula
C27H30Cl2O6
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)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C
InChI
InChI=1S/C27H30Cl2O6/c1-15-11-19-18-7-6-16-12-17(30)8-9-24(16,2)26(18,29)21(31)13-25(19,3)27(15,22(32)14-28)35-23(33)20-5-4-10-34-20/h4-5,8-10,12,15,18-19,21,31H,6-7,11,13-14H2,1-3H3/t15-,18+,19+,21+,24+,25+,26+,27+/m1/s1
InChIKey
WOFMFGQZHJDGCX-ZULDAHANSA-N
Compound name
[(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

1116
References

38955
Patents

520.14197 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.14925 216.3
[M+Na]+ 543.13119 225.3
[M-H]- 519.13469 223.8
[M+NH4]+ 538.17579 236.0
[M+K]+ 559.10513 219.3
[M+H-H2O]+ 503.13923 213.0
[M+HCOO]- 565.14017 216.3
[M+CH3COO]- 579.15582 224.2
[M+Na-2H]- 541.11664 214.4
[M]+ 520.14142 221.1
[M]- 520.14252 221.1
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