CID 493039

Oprea1_700503

Structural Information

Molecular Formula
C30H24N6O2
SMILES
CC(=O)NC1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)C4=CC5=C(C=C4)N=C(N5)C6=CC=C(C=C6)NC(=O)C
InChI
InChI=1S/C30H24N6O2/c1-17(37)31-23-9-3-19(4-10-23)29-33-25-13-7-21(15-27(25)35-29)22-8-14-26-28(16-22)36-30(34-26)20-5-11-24(12-6-20)32-18(2)38/h3-16H,1-2H3,(H,31,37)(H,32,38)(H,33,35)(H,34,36)
InChIKey
RTQWUNJCXSWKEK-UHFFFAOYSA-N
Compound name
N-[4-[6-[2-(4-acetamidophenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

500.19608 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.20336 216.3
[M+Na]+ 523.18530 224.1
[M-H]- 499.18880 225.7
[M+NH4]+ 518.22990 220.7
[M+K]+ 539.15924 214.8
[M+H-H2O]+ 483.19334 204.9
[M+HCOO]- 545.19428 233.5
[M+CH3COO]- 559.20993 223.2
[M+Na-2H]- 521.17075 217.6
[M]+ 500.19553 217.4
[M]- 500.19663 217.4
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.