PubChemLite - Carbamic acid, [8-[[4-(diethylamino)-1-hydroxybutyl]amino]-3-(3,4,5-trimethoxyphenyl)pyrido[2,3-b]pyrazin-6-yl]-, ethyl ester (C27H38N6O6)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCCC(NC1=CC(=NC2=NC(=CN=C12)C3=CC(=C(C(=C3)OC)OC)OC)NC(=O)OCC)O

InChI

InChI=1S/C27H38N6O6/c1-7-33(8-2)12-10-11-23(34)29-18-15-22(32-27(35)39-9-3)31-26-24(18)28-16-19(30-26)17-13-20(36-4)25(38-6)21(14-17)37-5/h13-16,23,34H,7-12H2,1-6H3,(H2,29,30,31,32,35)

InChIKey

AAYXBJZTDXPAGO-UHFFFAOYSA-N

Compound name

ethyl N-[8-[[4-(diethylamino)-1-hydroxybutyl]amino]-3-(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]+	543.29258	233.0
[M+Na]+	565.27452	235.6
[M-H]-	541.27802	236.2
[M+NH4]+	560.31912	234.0
[M+K]+	581.24846	234.0
[M+H-H2O]+	525.28256	220.1
[M+HCOO]-	587.28350	249.6
[M+CH3COO]-	601.29915	262.1
[M+Na-2H]-	563.25997	233.0
[M]+	542.28475	242.5
[M]-	542.28585	242.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.29258

233.0

[M+Na]+

565.27452

235.6

[M-H]-

541.27802

236.2

[M+NH4]+

560.31912

234.0

[M+K]+

581.24846

234.0

[M+H-H2O]+

525.28256

220.1

[M+HCOO]-

587.28350

249.6

[M+CH3COO]-

601.29915

262.1

[M+Na-2H]-

563.25997

233.0

[M]+

542.28475

242.5

[M]-

542.28585

242.5

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

Carbamic acid, [8-[[4-(diethylamino)-1-hydroxybutyl]amino]-3-(3,4,5-trimethoxyphenyl)pyrido[2,3-b]pyrazin-6-yl]-, ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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