PubChemLite - Schembl13342796 (C29H24ClN5O2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)NC1=NC2=NC=C(N=C2C(=C1)NC(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C29H24ClN5O2/c1-2-37-29(36)35-25-17-23(32-26(20-9-5-3-6-10-20)21-11-7-4-8-12-21)27-28(34-25)31-18-24(33-27)19-13-15-22(30)16-14-19/h3-18,26H,2H2,1H3,(H2,31,32,34,35,36)

InChIKey

ZNXBVLQMFDDXGC-UHFFFAOYSA-N

Compound name

ethyl N-[8-(benzhydrylamino)-2-(4-chlorophenyl)pyrido[2,3-b]pyrazin-6-yl]carbamate

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]+	510.16915	220.8
[M+Na]+	532.15109	226.0
[M-H]-	508.15459	229.1
[M+NH4]+	527.19569	222.7
[M+K]+	548.12503	217.4
[M+H-H2O]+	492.15913	206.2
[M+HCOO]-	554.16007	233.4
[M+CH3COO]-	568.17572	226.4
[M+Na-2H]-	530.13654	225.3
[M]+	509.16132	222.8
[M]-	509.16242	222.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.16915

220.8

[M+Na]+

532.15109

226.0

[M-H]-

508.15459

229.1

[M+NH4]+

527.19569

222.7

[M+K]+

548.12503

217.4

[M+H-H2O]+

492.15913

206.2

[M+HCOO]-

554.16007

233.4

[M+CH3COO]-

568.17572

226.4

[M+Na-2H]-

530.13654

225.3

[M]+

509.16132

222.8

[M]-

509.16242

222.8

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

Schembl13342796

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe