PubChemLite - Triamcinolone hexacetonide (C30H41FO7)

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

InChI

InChI=1S/C30H41FO7/c1-25(2,3)15-24(35)36-16-22(34)30-23(37-26(4,5)38-30)13-20-19-9-8-17-12-18(32)10-11-27(17,6)29(19,31)21(33)14-28(20,30)7/h10-12,19-21,23,33H,8-9,13-16H2,1-7H3/t19-,20-,21-,23+,27-,28-,29-,30+/m0/s1

InChIKey

TZIZWYVVGLXXFV-FLRHRWPCSA-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] 3,3-dimethylbutanoate

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]+	533.29088	221.2
[M+Na]+	555.27282	228.1
[M-H]-	531.27632	224.7
[M+NH4]+	550.31742	240.5
[M+K]+	571.24676	226.0
[M+H-H2O]+	515.28086	217.9
[M+HCOO]-	577.28180	221.7
[M+CH3COO]-	591.29745	246.6
[M+Na-2H]-	553.25827	222.7
[M]+	532.28305	224.3
[M]-	532.28415	224.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.29088

221.2

[M+Na]+

555.27282

228.1

[M-H]-

531.27632

224.7

[M+NH4]+

550.31742

240.5

[M+K]+

571.24676

226.0

[M+H-H2O]+

515.28086

217.9

[M+HCOO]-

577.28180

221.7

[M+CH3COO]-

591.29745

246.6

[M+Na-2H]-

553.25827

222.7

[M]+

532.28305

224.3

[M]-

532.28415

224.3

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

Triamcinolone hexacetonide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe