CID 386990

Nsc680300

Structural Information

Molecular Formula
C40H38N8O
SMILES
CC1=CC(=C(C(=C1)CN(CC2=NC3=CC=CC=C3N2)CC4=NC5=CC=CC=C5N4)O)CN(CC6=CC=CC=C6)CC7=NC8=CC=CC=C8N7
InChI
InChI=1S/C40H38N8O/c1-27-19-29(22-47(21-28-11-3-2-4-12-28)24-37-41-31-13-5-6-14-32(31)42-37)40(49)30(20-27)23-48(25-38-43-33-15-7-8-16-34(33)44-38)26-39-45-35-17-9-10-18-36(35)46-39/h2-20,49H,21-26H2,1H3,(H,41,42)(H,43,44)(H,45,46)
InChIKey
YOAVTOZKRIFUPD-UHFFFAOYSA-N
Compound name
2-[[1H-benzimidazol-2-ylmethyl(benzyl)amino]methyl]-6-[[bis(1H-benzimidazol-2-ylmethyl)amino]methyl]-4-methylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

646.31683 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.32411 232.7
[M+Na]+ 669.30605 237.3
[M-H]- 645.30955 243.7
[M+NH4]+ 664.35065 230.9
[M+K]+ 685.27999 227.2
[M+H-H2O]+ 629.31409 219.9
[M+HCOO]- 691.31503 246.0
[M+CH3COO]- 705.33068 236.6
[M+Na-2H]- 667.29150 232.6
[M]+ 646.31628 236.2
[M]- 646.31738 236.2
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.