CID 62964

Triamcinolone furetonide

Structural Information

Molecular Formula
C33H35FO8
SMILES
C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)COC(=O)C5=CC6=CC=CC=C6O5)CCC7=CC(=O)C=C[C@@]73C)F)O
InChI
InChI=1S/C33H35FO8/c1-29(2)41-27-15-22-21-10-9-19-14-20(35)11-12-30(19,3)32(21,34)25(36)16-31(22,4)33(27,42-29)26(37)17-39-28(38)24-13-18-7-5-6-8-23(18)40-24/h5-8,11-14,21-22,25,27,36H,9-10,15-17H2,1-4H3/t21-,22-,25-,27+,30-,31-,32-,33+/m0/s1
InChIKey
OSWKQSQWSQSPQH-GNFRAIDCSA-N
Compound name
[2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 1-benzofuran-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

121
Patents

578.23157 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.238846 228.0
[M+Na]+ 601.220788 237.2
[M-H]- 577.224294 237.7
[M+NH4]+ 596.265393 245.9
[M+K]+ 617.194728 234.9
[M+H-H2O]+ 561.228830 221.9
[M+HCOO]- 623.229771 231.4
[M+CH3COO]- 637.245421 235.2
[M+Na-2H]- 599.206236 226.6
[M]+ 578.23102142 233.3
[M]- 578.23211858 233.3
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