PubChemLite - Telacebec (C29H28ClF3N4O2)

Structural Information

Molecular Formula

SMILES

CCC1=C(N2C=C(C=CC2=N1)Cl)C(=O)NCC3=CC=C(C=C3)N4CCC(CC4)C5=CC=C(C=C5)OC(F)(F)F

InChI

InChI=1S/C29H28ClF3N4O2/c1-2-25-27(37-18-22(30)7-12-26(37)35-25)28(38)34-17-19-3-8-23(9-4-19)36-15-13-21(14-16-36)20-5-10-24(11-6-20)39-29(31,32)33/h3-12,18,21H,2,13-17H2,1H3,(H,34,38)

InChIKey

OJICYBSWSZGRFB-UHFFFAOYSA-N

Compound name

6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide

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]+	557.19258	234.3
[M+Na]+	579.17452	241.1
[M-H]-	555.17802	239.5
[M+NH4]+	574.21912	237.3
[M+K]+	595.14846	231.5
[M+H-H2O]+	539.18256	218.5
[M+HCOO]-	601.18350	240.2
[M+CH3COO]-	615.19915	238.9
[M+Na-2H]-	577.15997	231.1
[M]+	556.18475	233.3
[M]-	556.18585	233.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.19258

234.3

[M+Na]+

579.17452

241.1

[M-H]-

555.17802

239.5

[M+NH4]+

574.21912

237.3

[M+K]+

595.14846

231.5

[M+H-H2O]+

539.18256

218.5

[M+HCOO]-

601.18350

240.2

[M+CH3COO]-

615.19915

238.9

[M+Na-2H]-

577.15997

231.1

[M]+

556.18475

233.3

[M]-

556.18585

233.3

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

Telacebec

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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