CID 473617

Ak.175

Structural Information

Molecular Formula
C38H36N8O3
SMILES
C1=CC(=CC=C1C2=CC=C(O2)C3=CC=C(C=C3)C4=NC5=C(N4)C=C(C=C5)C(=O)NCCCN)C6=NC7=C(N6)C=C(C=C7)C(=O)NCCCN
InChI
InChI=1S/C38H36N8O3/c39-17-1-19-41-37(47)27-11-13-29-31(21-27)45-35(43-29)25-7-3-23(4-8-25)33-15-16-34(49-33)24-5-9-26(10-6-24)36-44-30-14-12-28(22-32(30)46-36)38(48)42-20-2-18-40/h3-16,21-22H,1-2,17-20,39-40H2,(H,41,47)(H,42,48)(H,43,45)(H,44,46)
InChIKey
UTBIMGIXIRJOBQ-UHFFFAOYSA-N
Compound name
N-(3-aminopropyl)-2-[4-[5-[4-[6-(3-aminopropylcarbamoyl)-1H-benzimidazol-2-yl]phenyl]furan-2-yl]phenyl]-3H-benzimidazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

652.291 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.29828 237.2
[M+Na]+ 675.28022 240.4
[M-H]- 651.28372 250.0
[M+NH4]+ 670.32482 235.0
[M+K]+ 691.25416 233.7
[M+H-H2O]+ 635.28826 226.5
[M+HCOO]- 697.28920 253.9
[M+CH3COO]- 711.30485 241.4
[M+Na-2H]- 673.26567 235.4
[M]+ 652.29045 239.2
[M]- 652.29155 239.2
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.