PubChemLite - Nsc646799 (C25H27ClN6O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C(C)(C)C)NC(=O)/C(=N\NC(=O)N)/C(C2=NC3=C(C=C(C=C3)Cl)NC2=O)C(=O)OC

InChI

InChI=1S/C25H27ClN6O5/c1-12-7-6-8-14(25(2,3)4)18(12)30-22(34)20(31-32-24(27)36)17(23(35)37-5)19-21(33)29-16-11-13(26)9-10-15(16)28-19/h6-11,17H,1-5H3,(H,29,33)(H,30,34)(H3,27,32,36)/b31-20-

InChIKey

JCWNSGRBOZBCIS-GTWSWNCMSA-N

Compound name

methyl (3Z)-4-(2-tert-butyl-6-methylanilino)-3-(carbamoylhydrazinylidene)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-4-oxobutanoate

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]+	527.18044	223.4
[M+Na]+	549.16238	227.5
[M-H]-	525.16588	228.2
[M+NH4]+	544.20698	226.7
[M+K]+	565.13632	224.4
[M+H-H2O]+	509.17042	214.2
[M+HCOO]-	571.17136	235.5
[M+CH3COO]-	585.18701	256.8
[M+Na-2H]-	547.14783	223.3
[M]+	526.17261	226.7
[M]-	526.17371	226.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.18044

223.4

[M+Na]+

549.16238

227.5

[M-H]-

525.16588

228.2

[M+NH4]+

544.20698

226.7

[M+K]+

565.13632

224.4

[M+H-H2O]+

509.17042

214.2

[M+HCOO]-

571.17136

235.5

[M+CH3COO]-

585.18701

256.8

[M+Na-2H]-

547.14783

223.3

[M]+

526.17261

226.7

[M]-

526.17371

226.7

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

Nsc646799

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe