CID 11954355

Cormethasone acetate

Structural Information

Molecular Formula
C24H29F3O6
SMILES
C[C@@H]1C[C@H]2[C@@H]3CC(C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C)O)C)O)F)C)(F)F
InChI
InChI=1S/C24H29F3O6/c1-12-7-15-16-9-22(25,26)17-8-14(29)5-6-20(17,3)23(16,27)18(30)10-21(15,4)24(12,32)19(31)11-33-13(2)28/h5-6,8,12,15-16,18,30,32H,7,9-11H2,1-4H3/t12-,15+,16+,18+,20+,21+,23+,24+/m1/s1
InChIKey
YXKFATPOEMHNMJ-KJEYTGHBSA-N
Compound name
[2-oxo-2-[(8S,9R,10S,11S,13S,14S,16R,17R)-6,6,9-trifluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3073
Patents

470.19162 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.198896 202.9
[M+Na]+ 493.180838 212.7
[M-H]- 469.184344 202.0
[M+NH4]+ 488.225443 224.5
[M+K]+ 509.154778 207.6
[M+H-H2O]+ 453.188880 197.4
[M+HCOO]- 515.189821 206.4
[M+CH3COO]- 529.205471 233.1
[M+Na-2H]- 491.166286 202.9
[M]+ 470.19107142 200.6
[M]- 470.19216858 200.6
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