CID 456253

Diethyl 2-((4-(((2,4-bis(benzoylamino)-6-quinazolinyl)methyl)amino)benzoyl)amino)-2-methylmalonate

Structural Information

Molecular Formula
C38H36N6O7
SMILES
CCOC(=O)C(C)(C(=O)OCC)NC(=O)C1=CC=C(C=C1)NCC2=CC3=C(C=C2)C(=NC(=N3)C(=O)NC4=CC=CC=C4)C(=O)NC5=CC=CC=C5
InChI
InChI=1S/C38H36N6O7/c1-4-50-36(48)38(3,37(49)51-5-2)44-33(45)25-17-19-26(20-18-25)39-23-24-16-21-29-30(22-24)42-32(35(47)41-28-14-10-7-11-15-28)43-31(29)34(46)40-27-12-8-6-9-13-27/h6-22,39H,4-5,23H2,1-3H3,(H,40,46)(H,41,47)(H,44,45)
InChIKey
HYQDWYSAZRZEDD-UHFFFAOYSA-N
Compound name
diethyl 2-[[4-[[2,4-bis(phenylcarbamoyl)quinazolin-7-yl]methylamino]benzoyl]amino]-2-methylpropanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

688.2645 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.27178 254.9
[M+Na]+ 711.25372 251.8
[M-H]- 687.25722 263.7
[M+NH4]+ 706.29832 248.1
[M+K]+ 727.22766 250.5
[M+H-H2O]+ 671.26176 240.1
[M+HCOO]- 733.26270 269.1
[M+CH3COO]- 747.27835 285.3
[M+Na-2H]- 709.23917 257.8
[M]+ 688.26395 256.8
[M]- 688.26505 256.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.