CID 415215

Nsc67728

Structural Information

Molecular Formula
C32H36N6O2
SMILES
C1CNC(=NC1)CCC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)CCC5=NCCCN5
InChI
InChI=1S/C32H36N6O2/c39-31(37-27-13-3-23(4-14-27)7-17-29-33-19-1-20-34-29)25-9-11-26(12-10-25)32(40)38-28-15-5-24(6-16-28)8-18-30-35-21-2-22-36-30/h3-6,9-16H,1-2,7-8,17-22H2,(H,33,34)(H,35,36)(H,37,39)(H,38,40)
InChIKey
BVEUWFCRTCPVSD-UHFFFAOYSA-N
Compound name
1-N,4-N-bis[4-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)ethyl]phenyl]benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

536.29 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.29728 226.0
[M+Na]+ 559.27922 223.7
[M-H]- 535.28272 230.8
[M+NH4]+ 554.32382 221.3
[M+K]+ 575.25316 214.0
[M+H-H2O]+ 519.28726 210.2
[M+HCOO]- 581.28820 234.2
[M+CH3COO]- 595.30385 227.1
[M+Na-2H]- 557.26467 226.0
[M]+ 536.28945 215.6
[M]- 536.29055 215.6
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.