PubChemLite - Triamcinolone c17 carboxylic acid (C23H29FO6)

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

InChI

InChI=1S/C23H29FO6/c1-19(2)29-17-10-15-14-6-5-12-9-13(25)7-8-20(12,3)22(14,24)16(26)11-21(15,4)23(17,30-19)18(27)28/h7-9,14-17,26H,5-6,10-11H2,1-4H3,(H,27,28)/t14-,15-,16-,17+,20-,21-,22-,23-/m0/s1

InChIKey

LIMGICFXHVUYQP-VVIPXABMSA-N

Compound name

(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-diene-8-carboxylic 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]+	421.20210	193.3
[M+Na]+	443.18404	203.1
[M-H]-	419.18754	197.1
[M+NH4]+	438.22864	216.7
[M+K]+	459.15798	199.3
[M+H-H2O]+	403.19208	189.0
[M+HCOO]-	465.19302	197.1
[M+CH3COO]-	479.20867	202.2
[M+Na-2H]-	441.16949	195.8
[M]+	420.19427	193.1
[M]-	420.19537	193.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.20210

193.3

[M+Na]+

443.18404

203.1

[M-H]-

419.18754

197.1

[M+NH4]+

438.22864

216.7

[M+K]+

459.15798

199.3

[M+H-H2O]+

403.19208

189.0

[M+HCOO]-

465.19302

197.1

[M+CH3COO]-

479.20867

202.2

[M+Na-2H]-

441.16949

195.8

[M]+

420.19427

193.1

[M]-

420.19537

193.1

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

Triamcinolone c17 carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe