CID 418440

Nsc100877

Structural Information

Molecular Formula
C32H34N8O4
SMILES
CCNC(=O)C1=CC(=CC(=C1)C2=NCCN2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC(=CC(=C4)C(=O)NCC)C5=NCCN5
InChI
InChI=1S/C32H34N8O4/c1-3-33-29(41)23-13-21(27-35-9-10-36-27)15-25(17-23)39-31(43)19-5-7-20(8-6-19)32(44)40-26-16-22(28-37-11-12-38-28)14-24(18-26)30(42)34-4-2/h5-8,13-18H,3-4,9-12H2,1-2H3,(H,33,41)(H,34,42)(H,35,36)(H,37,38)(H,39,43)(H,40,44)
InChIKey
HJXBLFYROMYOBE-UHFFFAOYSA-N
Compound name
1-N,4-N-bis[3-(4,5-dihydro-1H-imidazol-2-yl)-5-(ethylcarbamoyl)phenyl]benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

594.2703 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.27758 230.1
[M+Na]+ 617.25952 228.4
[M-H]- 593.26302 239.2
[M+NH4]+ 612.30412 227.2
[M+K]+ 633.23346 223.0
[M+H-H2O]+ 577.26756 217.7
[M+HCOO]- 639.26850 244.5
[M+CH3COO]- 653.28415 263.5
[M+Na-2H]- 615.24497 226.3
[M]+ 594.26975 225.0
[M]- 594.27085 225.0
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.