PubChemLite - 1-(4-(3,4-dimethoxyphenethylamino)-6-(2-oxo-2hchromen-4-yloxy)-1,3,5-triazin-2-yl)-3-phenylurea (C29H26N6O6)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)CCNC2=NC(=NC(=N2)OC3=CC(=O)OC4=CC=CC=C43)NC(=O)NC5=CC=CC=C5)OC

InChI

InChI=1S/C29H26N6O6/c1-38-22-13-12-18(16-24(22)39-2)14-15-30-26-32-27(33-28(37)31-19-8-4-3-5-9-19)35-29(34-26)41-23-17-25(36)40-21-11-7-6-10-20(21)23/h3-13,16-17H,14-15H2,1-2H3,(H3,30,31,32,33,34,35,37)

InChIKey

YXUWEZHJKBMHRE-UHFFFAOYSA-N

Compound name

1-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(2-oxochromen-4-yl)oxy-1,3,5-triazin-2-yl]-3-phenylurea

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]+	555.19868	231.4
[M+Na]+	577.18062	236.2
[M-H]-	553.18412	241.6
[M+NH4]+	572.22522	229.0
[M+K]+	593.15456	232.5
[M+H-H2O]+	537.18866	215.5
[M+HCOO]-	599.18960	250.0
[M+CH3COO]-	613.20525	236.8
[M+Na-2H]-	575.16607	237.4
[M]+	554.19085	236.5
[M]-	554.19195	236.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.19868

231.4

[M+Na]+

577.18062

236.2

[M-H]-

553.18412

241.6

[M+NH4]+

572.22522

229.0

[M+K]+

593.15456

232.5

[M+H-H2O]+

537.18866

215.5

[M+HCOO]-

599.18960

250.0

[M+CH3COO]-

613.20525

236.8

[M+Na-2H]-

575.16607

237.4

[M]+

554.19085

236.5

[M]-

554.19195

236.5

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

1-(4-(3,4-dimethoxyphenethylamino)-6-(2-oxo-2hchromen-4-yloxy)-1,3,5-triazin-2-yl)-3-phenylurea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe