CID 6477034

Nsc623911

Structural Information

Molecular Formula
C28H23ClN6O2
SMILES
CC(=O)N/C(=C/C1=CC=C(C=C1)/C=C(/C2=NC3=C(N2)C=C(C=C3)Cl)\NC(=O)C)/C4=NC5=CC=CC=C5N4
InChI
InChI=1S/C28H23ClN6O2/c1-16(36)30-25(27-32-21-5-3-4-6-22(21)33-27)13-18-7-9-19(10-8-18)14-26(31-17(2)37)28-34-23-12-11-20(29)15-24(23)35-28/h3-15H,1-2H3,(H,30,36)(H,31,37)(H,32,33)(H,34,35)/b25-13+,26-14-
InChIKey
LIQGHQIADVHFLU-STRMTGLTSA-N
Compound name
N-[(E)-2-[4-[(Z)-2-acetamido-2-(6-chloro-1H-benzimidazol-2-yl)ethenyl]phenyl]-1-(1H-benzimidazol-2-yl)ethenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

510.1571 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.16438 219.3
[M+Na]+ 533.14632 225.9
[M-H]- 509.14982 224.7
[M+NH4]+ 528.19092 224.2
[M+K]+ 549.12026 216.3
[M+H-H2O]+ 493.15436 208.9
[M+HCOO]- 555.15530 230.3
[M+CH3COO]- 569.17095 225.1
[M+Na-2H]- 531.13177 218.3
[M]+ 510.15655 221.4
[M]- 510.15765 221.4
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.