CID 497827

Schembl8820321

Structural Information

Molecular Formula
C38H40N6O2
SMILES
C1=CC=C2C(=C1)NC(=N2)C3=CC=C(C=C3)NC(=O)CCCCCCCCCCC(=O)NC4=CC=C(C=C4)C5=NC6=CC=CC=C6N5
InChI
InChI=1S/C38H40N6O2/c45-35(39-29-23-19-27(20-24-29)37-41-31-13-9-10-14-32(31)42-37)17-7-5-3-1-2-4-6-8-18-36(46)40-30-25-21-28(22-26-30)38-43-33-15-11-12-16-34(33)44-38/h9-16,19-26H,1-8,17-18H2,(H,39,45)(H,40,46)(H,41,42)(H,43,44)
InChIKey
LSQSZXZRWHYQSH-UHFFFAOYSA-N
Compound name
N,N'-bis[4-(1H-benzimidazol-2-yl)phenyl]dodecanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

612.3213 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.32858 242.0
[M+Na]+ 635.31052 243.9
[M-H]- 611.31402 248.8
[M+NH4]+ 630.35512 241.1
[M+K]+ 651.28446 233.5
[M+H-H2O]+ 595.31856 228.5
[M+HCOO]- 657.31950 256.4
[M+CH3COO]- 671.33515 244.9
[M+Na-2H]- 633.29597 241.3
[M]+ 612.32075 244.0
[M]- 612.32185 244.0
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.