CID 414409

Nsc 58487

Structural Information

Molecular Formula
C34H36N6O2
SMILES
C1CCC2C(C1)NC(=N2)C3=CC=C(C=C3)NC(=O)C4=CC=C(C=C4)C(=O)NC5=CC=C(C=C5)C6=NC7CCCCC7N6
InChI
InChI=1S/C34H36N6O2/c41-33(35-25-17-13-21(14-18-25)31-37-27-5-1-2-6-28(27)38-31)23-9-11-24(12-10-23)34(42)36-26-19-15-22(16-20-26)32-39-29-7-3-4-8-30(29)40-32/h9-20,27-30H,1-8H2,(H,35,41)(H,36,42)(H,37,38)(H,39,40)
InChIKey
CXSYVUQGPSGTCV-UHFFFAOYSA-N
Compound name
1-N,4-N-bis[4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)phenyl]benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.29 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.29728 221.8
[M+Na]+ 583.27922 220.3
[M-H]- 559.28272 229.8
[M+NH4]+ 578.32382 222.0
[M+K]+ 599.25316 211.5
[M+H-H2O]+ 543.28726 208.5
[M+HCOO]- 605.28820 227.9
[M+CH3COO]- 619.30385 223.8
[M+Na-2H]- 581.26467 216.8
[M]+ 560.28945 210.4
[M]- 560.29055 210.4
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.