PubChemLite - 21-carboxylic acid triamcinolone acetonide (C24H29FO7)

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)C(=O)O)CCC5=CC(=O)C=C[C@@]53C)F)O

InChI

InChI=1S/C24H29FO7/c1-20(2)31-17-10-15-14-6-5-12-9-13(26)7-8-21(12,3)23(14,25)16(27)11-22(15,4)24(17,32-20)18(28)19(29)30/h7-9,14-17,27H,5-6,10-11H2,1-4H3,(H,29,30)/t14-,15-,16-,17+,21-,22-,23-,24-/m0/s1

InChIKey

WSNWGUDQZFLDGP-DGGKRYAMSA-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-oxoacetic acid

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]+	449.19701	198.6
[M+Na]+	471.17895	207.6
[M-H]-	447.18245	202.0
[M+NH4]+	466.22355	220.6
[M+K]+	487.15289	204.6
[M+H-H2O]+	431.18699	195.1
[M+HCOO]-	493.18793	201.3
[M+CH3COO]-	507.20358	206.8
[M+Na-2H]-	469.16440	200.4
[M]+	448.18918	199.0
[M]-	448.19028	199.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.19701

198.6

[M+Na]+

471.17895

207.6

[M-H]-

447.18245

202.0

[M+NH4]+

466.22355

220.6

[M+K]+

487.15289

204.6

[M+H-H2O]+

431.18699

195.1

[M+HCOO]-

493.18793

201.3

[M+CH3COO]-

507.20358

206.8

[M+Na-2H]-

469.16440

200.4

[M]+

448.18918

199.0

[M]-

448.19028

199.0

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

21-carboxylic acid triamcinolone acetonide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe