CID 5905824

Nsc623903

Structural Information

Molecular Formula
C39H24N6O5
SMILES
C1=CC=C(C=C1)C(=O)N/C(=C/C2=CC=C(C=C2)/C=C(/C3=NC4=C(N3)C(=O)C5=CC=CC=C5C4=O)\N)/C6=NC7=C(N6)C(=O)C8=CC=CC=C8C7=O
InChI
InChI=1S/C39H24N6O5/c40-27(37-42-29-30(43-37)34(47)24-11-5-4-10-23(24)33(29)46)18-20-14-16-21(17-15-20)19-28(41-39(50)22-8-2-1-3-9-22)38-44-31-32(45-38)36(49)26-13-7-6-12-25(26)35(31)48/h1-19H,40H2,(H,41,50)(H,42,43)(H,44,45)/b27-18-,28-19+
InChIKey
JYQVMWJDOAEQJQ-ZBPHXBQNSA-N
Compound name
N-[(E)-2-[4-[(Z)-2-amino-2-(4,9-dioxo-1H-benzo[f]benzimidazol-2-yl)ethenyl]phenyl]-1-(4,9-dioxo-1H-benzo[f]benzimidazol-2-yl)ethenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

656.18085 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.18813 244.3
[M+Na]+ 679.17007 248.2
[M-H]- 655.17357 253.4
[M+NH4]+ 674.21467 242.4
[M+K]+ 695.14401 239.6
[M+H-H2O]+ 639.17811 232.1
[M+HCOO]- 701.17905 252.1
[M+CH3COO]- 715.19470 246.6
[M+Na-2H]- 677.15552 241.1
[M]+ 656.18030 241.5
[M]- 656.18140 241.5
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.