CID 266537

Nsc104999

Structural Information

Molecular Formula
C36H42N8O4
SMILES
CCCCNC(=O)C1=CC(=CC(=C1)C2NCC=N2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC(=CC(=C4)C(=O)NCCCC)C5=NCCN5
InChI
InChI=1S/C36H42N8O4/c1-3-5-11-41-33(45)27-17-25(31-37-13-14-38-31)19-29(21-27)43-35(47)23-7-9-24(10-8-23)36(48)44-30-20-26(32-39-15-16-40-32)18-28(22-30)34(46)42-12-6-4-2/h7-10,13,17-22,31,38H,3-6,11-12,14-16H2,1-2H3,(H,39,40)(H,41,45)(H,42,46)(H,43,47)(H,44,48)
InChIKey
HWTJCUJVSKDLAX-UHFFFAOYSA-N
Compound name
1-N-[3-(butylcarbamoyl)-5-(2,5-dihydro-1H-imidazol-2-yl)phenyl]-4-N-[3-(butylcarbamoyl)-5-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

650.3329 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.34018 244.2
[M+Na]+ 673.32212 240.5
[M-H]- 649.32562 252.4
[M+NH4]+ 668.36672 238.9
[M+K]+ 689.29606 234.7
[M+H-H2O]+ 633.33016 231.1
[M+HCOO]- 695.33110 257.1
[M+CH3COO]- 709.34675 274.2
[M+Na-2H]- 671.30757 238.7
[M]+ 650.33235 240.1
[M]- 650.33345 240.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.