CID 5934825

Nsc637201

Structural Information

Molecular Formula
C33H21N5O5
SMILES
CC(=O)N/C(=C/C1=CC=C(C=C1)CC2=NC3=C(N2)C(=O)C4=CC=CC=C4C3=O)/C5=NC6=C(N5)C(=O)C7=CC=CC=C7C6=O
InChI
InChI=1S/C33H21N5O5/c1-16(39)34-23(33-37-27-28(38-33)32(43)22-9-5-4-8-21(22)31(27)42)14-17-10-12-18(13-11-17)15-24-35-25-26(36-24)30(41)20-7-3-2-6-19(20)29(25)40/h2-14H,15H2,1H3,(H,34,39)(H,35,36)(H,37,38)/b23-14+
InChIKey
NJKTYQPOGPZXFS-OEAKJJBVSA-N
Compound name
N-[(E)-1-(4,9-dioxo-1H-benzo[f]benzimidazol-2-yl)-2-[4-[(4,9-dioxo-1H-benzo[f]benzimidazol-2-yl)methyl]phenyl]ethenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

567.1543 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.16158 233.0
[M+Na]+ 590.14352 240.2
[M-H]- 566.14702 240.1
[M+NH4]+ 585.18812 236.2
[M+K]+ 606.11746 231.3
[M+H-H2O]+ 550.15156 221.8
[M+HCOO]- 612.15250 242.3
[M+CH3COO]- 626.16815 237.7
[M+Na-2H]- 588.12897 230.0
[M]+ 567.15375 233.5
[M]- 567.15485 233.5
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.