CID 6436

Triamcinolone acetonide

Structural Information

Molecular Formula
C24H31FO6
SMILES
C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)CCC5=CC(=O)C=C[C@@]53C)F)O
InChI
InChI=1S/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1
InChIKey
YNDXUCZADRHECN-JNQJZLCISA-N
Compound name
(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

6998
References

72614
Patents

434.21048 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.21776 197.5
[M+Na]+ 457.19970 206.8
[M-H]- 433.20320 201.0
[M+NH4]+ 452.24430 220.3
[M+K]+ 473.17364 202.9
[M+H-H2O]+ 417.20774 193.1
[M+HCOO]- 479.20868 200.9
[M+CH3COO]- 493.22433 205.9
[M+Na-2H]- 455.18515 199.5
[M]+ 434.20993 197.5
[M]- 434.21103 197.5
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

No patent data available for this compound.