CID 6474635

Nsc624434

Structural Information

Molecular Formula
C36H28N6O6
SMILES
CC(=O)N/C(=C/C1=CC=C(C=C1)/C=C(/C2=NC3C(N2)C(=O)C4=CC=CC=C4C3=O)\NC(=O)C)/C5=NC6C(N5)C(=O)C7=CC=CC=C7C6=O
InChI
InChI=1S/C36H28N6O6/c1-17(43)37-25(35-39-27-28(40-35)32(46)22-8-4-3-7-21(22)31(27)45)15-19-11-13-20(14-12-19)16-26(38-18(2)44)36-41-29-30(42-36)34(48)24-10-6-5-9-23(24)33(29)47/h3-16,27-30H,1-2H3,(H,37,43)(H,38,44)(H,39,40)(H,41,42)/b25-15-,26-16+
InChIKey
JCIXNTQVQXGQAS-WFOJNGAISA-N
Compound name
N-[(Z)-2-[4-[(E)-2-acetamido-2-(4,9-dioxo-3a,9a-dihydro-1H-benzo[f]benzimidazol-2-yl)ethenyl]phenyl]-1-(4,9-dioxo-3a,9a-dihydro-1H-benzo[f]benzimidazol-2-yl)ethenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

640.20703 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.21431 243.0
[M+Na]+ 663.19625 244.5
[M-H]- 639.19975 248.4
[M+NH4]+ 658.24085 242.3
[M+K]+ 679.17019 237.7
[M+H-H2O]+ 623.20429 232.8
[M+HCOO]- 685.20523 246.9
[M+CH3COO]- 699.22088 244.5
[M+Na-2H]- 661.18170 236.9
[M]+ 640.20648 239.0
[M]- 640.20758 239.0
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.