CID 135422268

Nsc66764

Structural Information

Molecular Formula
C39H40N10O3
SMILES
CC1CNC(=N1)C2=CC=C(C=C2)NC(=O)C3=CC(=C(C=C3)C(=O)NC4=CC=C(C=C4)C5=NC(CN5)C)NC(=O)NC6=CC=C(C=C6)C7=NC(CN7)C
InChI
InChI=1S/C39H40N10O3/c1-22-19-40-34(43-22)25-4-11-29(12-5-25)46-37(50)28-10-17-32(38(51)47-30-13-6-26(7-14-30)35-41-20-23(2)44-35)33(18-28)49-39(52)48-31-15-8-27(9-16-31)36-42-21-24(3)45-36/h4-18,22-24H,19-21H2,1-3H3,(H,40,43)(H,41,44)(H,42,45)(H,46,50)(H,47,51)(H2,48,49,52)
InChIKey
FTORKBHJPPBWSE-UHFFFAOYSA-N
Compound name
1-N,4-N-bis[4-(4-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]-2-[[4-(4-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoylamino]benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

696.3285 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.33578 237.7
[M+Na]+ 719.31772 235.8
[M-H]- 695.32122 250.9
[M+NH4]+ 714.36232 229.8
[M+K]+ 735.29166 228.7
[M+H-H2O]+ 679.32576 225.4
[M+HCOO]- 741.32670 248.2
[M+CH3COO]- 755.34235 239.0
[M+Na-2H]- 717.30317 242.7
[M]+ 696.32795 268.3
[M]- 696.32905 268.3
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.