CID 131769950

6-beta-hydroxy-mometasone furoate

Structural Information

Molecular Formula
C27H30Cl2O7
SMILES
C[C@@H]1C[C@H]2[C@@H]3C(CC4=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)O
InChI
InChI=1S/C27H30Cl2O7/c1-14-9-17-22-18(31)11-15-10-16(30)6-7-24(15,2)26(22,29)20(32)12-25(17,3)27(14,21(33)13-28)36-23(34)19-5-4-8-35-19/h4-8,10,14,17-18,20,22,31-32H,9,11-13H2,1-3H3/t14-,17+,18?,20+,22-,24+,25+,26-,27+/m1/s1
InChIKey
NVZADOUZVHKHSK-PWHXNIGKSA-N
Compound name
[(8R,9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloroacetyl)-7,11-dihydroxy-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
1
Annotation Hits

0
References

3
Patents

536.13684 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.14412 216.6
[M+Na]+ 559.12606 225.7
[M-H]- 535.12956 223.1
[M+NH4]+ 554.17066 235.2
[M+K]+ 575.10000 220.2
[M+H-H2O]+ 519.13410 214.5
[M+HCOO]- 581.13504 215.3
[M+CH3COO]- 595.15069 239.7
[M+Na-2H]- 557.11151 214.9
[M]+ 536.13629 221.9
[M]- 536.13739 221.9
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