PubChemLite - Triamcinolone acetonide (C24H31FO6)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Triamcinolone acetonide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe