CID 417864

Nsc95654

Structural Information

Molecular Formula
C46H42N12O4
SMILES
C1CN=C(N1)C2=CC=C(C=C2)NC(=O)C3=CC(=CC(=C3)C4=NCCN4)NC(=O)C5=CC=C(C=C5)C(=O)NC6=CC(=CC(=C6)C(=O)NC7=CC=C(C=C7)C8=NCCN8)C9=NCCN9
InChI
InChI=1S/C46H42N12O4/c59-43(57-37-23-31(41-51-17-18-52-41)21-33(25-37)45(61)55-35-9-5-27(6-10-35)39-47-13-14-48-39)29-1-2-30(4-3-29)44(60)58-38-24-32(42-53-19-20-54-42)22-34(26-38)46(62)56-36-11-7-28(8-12-36)40-49-15-16-50-40/h1-12,21-26H,13-20H2,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,61)(H,56,62)(H,57,59)(H,58,60)
InChIKey
QHEBNBNWMISDES-UHFFFAOYSA-N
Compound name
1-N,4-N-bis[3-(4,5-dihydro-1H-imidazol-2-yl)-5-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoyl]phenyl]benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

826.3452 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 827.35248 228.8
[M+Na]+ 849.33442 238.7
[M-H]- 825.33792 224.6
[M+NH4]+ 844.37902 232.1
[M+K]+ 865.30836 236.4
[M+H-H2O]+ 809.34246 204.4
[M+HCOO]- 871.34340 233.3
[M+CH3COO]- 885.35905 236.6
[M+Na-2H]- 847.31987 230.8
[M]+ 826.34465 263.8
[M]- 826.34575 263.8
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.