PubChemLite - Gne684 (C23H24N6O3)

Structural Information

Molecular Formula

SMILES

CN1C2=CN=C(C=C2CC[C@@H](C1=O)NC(=O)C3=NN4[C@@H](CCC4=N3)C5=CC=CC=C5)OC

InChI

InChI=1S/C23H24N6O3/c1-28-18-13-24-20(32-2)12-15(18)8-9-16(23(28)31)25-22(30)21-26-19-11-10-17(29(19)27-21)14-6-4-3-5-7-14/h3-7,12-13,16-17H,8-11H2,1-2H3,(H,25,30)/t16-,17-/m0/s1

InChIKey

JXFYROJRZJPKTQ-IRXDYDNUSA-N

Compound name

(5S)-N-[(3S)-7-methoxy-1-methyl-2-oxo-4,5-dihydro-3H-pyrido[3,4-b]azepin-3-yl]-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-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]+	433.19826	206.3
[M+Na]+	455.18020	216.2
[M+NH4]+	450.22480	210.5
[M+K]+	471.15414	215.0
[M-H]-	431.18370	208.8
[M+Na-2H]-	453.16565	209.7
[M]+	432.19043	208.2
[M]-	432.19153	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.19826

206.3

[M+Na]+

455.18020

216.2

[M+NH4]+

450.22480

210.5

[M+K]+

471.15414

215.0

[M-H]-

431.18370

208.8

[M+Na-2H]-

453.16565

209.7

[M]+

432.19043

208.2

[M]-

432.19153

208.2

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

Gne684

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe