PubChemLite - Tecovirimat (C19H15F3N2O3)

Structural Information

Molecular Formula

SMILES

C1[C@@H]2[C@H]1[C@@H]3C=C[C@H]2[C@@H]4[C@H]3C(=O)N(C4=O)NC(=O)C5=CC=C(C=C5)C(F)(F)F

InChI

InChI=1S/C19H15F3N2O3/c20-19(21,22)9-3-1-8(2-4-9)16(25)23-24-17(26)14-10-5-6-11(13-7-12(10)13)15(14)18(24)27/h1-6,10-15H,7H2,(H,23,25)/t10-,11+,12+,13-,14-,15+

InChIKey

CSKDFZIMJXRJGH-VWLPUNTISA-N

Compound name

N-[(1S,2S,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-(trifluoromethyl)benzamide

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]+	377.11078	178.7
[M+Na]+	399.09272	186.8
[M-H]-	375.09622	179.3
[M+NH4]+	394.13732	190.7
[M+K]+	415.06666	179.3
[M+H-H2O]+	359.10076	169.5
[M+HCOO]-	421.10170	185.3
[M+CH3COO]-	435.11735	186.3
[M+Na-2H]-	397.07817	182.0
[M]+	376.10295	180.0
[M]-	376.10405	180.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.11078

178.7

[M+Na]+

399.09272

186.8

[M-H]-

375.09622

179.3

[M+NH4]+

394.13732

190.7

[M+K]+

415.06666

179.3

[M+H-H2O]+

359.10076

169.5

[M+HCOO]-

421.10170

185.3

[M+CH3COO]-

435.11735

186.3

[M+Na-2H]-

397.07817

182.0

[M]+

376.10295

180.0

[M]-

376.10405

180.0

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

Tecovirimat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe