PubChemLite - Schembl13328055 (C28H29ClN4O8)

Structural Information

Molecular Formula

SMILES

CCOC(=O)NC1=NC2=C(C(=C1)Cl)N=C(C(=N2)C3=CC(=C(C(=C3)OC)OC)OC)C4=CC(=C(C(=C4)OC)OC)OC

InChI

InChI=1S/C28H29ClN4O8/c1-8-41-28(34)31-21-13-16(29)24-27(30-21)33-23(15-11-19(37-4)26(40-7)20(12-15)38-5)22(32-24)14-9-17(35-2)25(39-6)18(10-14)36-3/h9-13H,8H2,1-7H3,(H,30,31,33,34)

InChIKey

TXUCXKZVNNYADK-UHFFFAOYSA-N

Compound name

ethyl N-[8-chloro-2,3-bis(3,4,5-trimethoxyphenyl)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]+	585.17468	239.1
[M+Na]+	607.15662	247.9
[M-H]-	583.16012	246.8
[M+NH4]+	602.20122	240.0
[M+K]+	623.13056	245.4
[M+H-H2O]+	567.16466	225.5
[M+HCOO]-	629.16560	251.6
[M+CH3COO]-	643.18125	261.6
[M+Na-2H]-	605.14207	238.3
[M]+	584.16685	255.0
[M]-	584.16795	255.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.17468

239.1

[M+Na]+

607.15662

247.9

[M-H]-

583.16012

246.8

[M+NH4]+

602.20122

240.0

[M+K]+

623.13056

245.4

[M+H-H2O]+

567.16466

225.5

[M+HCOO]-

629.16560

251.6

[M+CH3COO]-

643.18125

261.6

[M+Na-2H]-

605.14207

238.3

[M]+

584.16685

255.0

[M]-

584.16795

255.0

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

Schembl13328055

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe