CID 474143

N,n'-bis-[3-(4-propylamino-5,8-dihydroquinazolin-2-ylamino)propyl]-isophthalamide

Structural Information

Molecular Formula
C36H48N10O2
SMILES
CCCNC1=NC(=NC2=C1CC=CC2)NCCCNC(=O)C3=CC(=CC=C3)C(=O)NCCCNC4=NC5=C(CC=CC5)C(=N4)NCCC
InChI
InChI=1S/C36H48N10O2/c1-3-18-37-31-27-14-5-7-16-29(27)43-35(45-31)41-22-10-20-39-33(47)25-12-9-13-26(24-25)34(48)40-21-11-23-42-36-44-30-17-8-6-15-28(30)32(46-36)38-19-4-2/h5-9,12-13,24H,3-4,10-11,14-23H2,1-2H3,(H,39,47)(H,40,48)(H2,37,41,43,45)(H2,38,42,44,46)
InChIKey
LWLUTIRZVXNCGS-UHFFFAOYSA-N
Compound name
1-N,3-N-bis[3-[[4-(propylamino)-5,8-dihydroquinazolin-2-yl]amino]propyl]benzene-1,3-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

652.3962 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.40348 243.8
[M+Na]+ 675.38542 240.9
[M-H]- 651.38892 247.2
[M+NH4]+ 670.43002 238.1
[M+K]+ 691.35936 233.9
[M+H-H2O]+ 635.39346 228.4
[M+HCOO]- 697.39440 257.7
[M+CH3COO]- 711.41005 288.1
[M+Na-2H]- 673.37087 249.7
[M]+ 652.39565 242.4
[M]- 652.39675 242.4
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.