PubChemLite - N-((1r,2s)-2-(5-chloro-1h-indole-2-carboxamido)cyclohexyl)-5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine-2-carboxamide (C23H26ClN5O2S)

Structural Information

Molecular Formula

SMILES

CN1CCC2=C(C1)SC(=N2)C(=O)N[C@@H]3CCCC[C@@H]3NC(=O)C4=CC5=C(N4)C=CC(=C5)Cl

InChI

InChI=1S/C23H26ClN5O2S/c1-29-9-8-18-20(12-29)32-23(28-18)22(31)27-17-5-3-2-4-16(17)26-21(30)19-11-13-10-14(24)6-7-15(13)25-19/h6-7,10-11,16-17,25H,2-5,8-9,12H2,1H3,(H,26,30)(H,27,31)/t16-,17+/m0/s1

InChIKey

ARPFWVKYXJZULB-DLBZAZTESA-N

Compound name

N-[(1R,2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-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]+	472.15685	206.7
[M+Na]+	494.13879	212.2
[M-H]-	470.14229	212.9
[M+NH4]+	489.18339	216.5
[M+K]+	510.11273	205.0
[M+H-H2O]+	454.14683	199.0
[M+HCOO]-	516.14777	211.2
[M+CH3COO]-	530.16342	213.2
[M+Na-2H]-	492.12424	203.0
[M]+	471.14902	206.2
[M]-	471.15012	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.15685

206.7

[M+Na]+

494.13879

212.2

[M-H]-

470.14229

212.9

[M+NH4]+

489.18339

216.5

[M+K]+

510.11273

205.0

[M+H-H2O]+

454.14683

199.0

[M+HCOO]-

516.14777

211.2

[M+CH3COO]-

530.16342

213.2

[M+Na-2H]-

492.12424

203.0

[M]+

471.14902

206.2

[M]-

471.15012

206.2

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

N-((1r,2s)-2-(5-chloro-1h-indole-2-carboxamido)cyclohexyl)-5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine-2-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe