PubChemLite - Chembl71642 (C17H22ClN5O2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CCC[C@H]2N1CC[C@@H](C2)NC(=O)C3=CC(=C(C=C3O)N=[N+]=[N-])Cl

InChI

InChI=1S/C17H22ClN5O2/c1-10-3-2-4-12-7-11(5-6-23(10)12)20-17(25)13-8-14(18)15(21-22-19)9-16(13)24/h8-12,24H,2-7H2,1H3,(H,20,25)/t10-,11+,12-/m1/s1

InChIKey

FAUPNJGXTRWUSJ-GRYCIOLGSA-N

Compound name

N-[(2S,6R,9aR)-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-4-azido-5-chloro-2-hydroxybenzamide

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]+	364.15348	184.5
[M+Na]+	386.13542	187.5
[M-H]-	362.13892	190.0
[M+NH4]+	381.18002	196.2
[M+K]+	402.10936	177.8
[M+H-H2O]+	346.14346	180.2
[M+HCOO]-	408.14440	200.0
[M+CH3COO]-	422.16005	218.4
[M+Na-2H]-	384.12087	188.3
[M]+	363.14565	177.8
[M]-	363.14675	177.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

364.15348

184.5

[M+Na]+

386.13542

187.5

[M-H]-

362.13892

190.0

[M+NH4]+

381.18002

196.2

[M+K]+

402.10936

177.8

[M+H-H2O]+

346.14346

180.2

[M+HCOO]-

408.14440

200.0

[M+CH3COO]-

422.16005

218.4

[M+Na-2H]-

384.12087

188.3

[M]+

363.14565

177.8

[M]-

363.14675

177.8

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

Chembl71642

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe