CID 165341464

87886-49-5

Structural Information

Molecular Formula
C28H15N7O4
SMILES
C1=CC=C2C(=C1)C(=C3C(=O)N=C4NC5=CC=CC=C5N4C3=O)NC2=C6C(=O)N=C7NC8=CC=CC=C8N7C6=O
InChI
InChI=1S/C28H15N7O4/c36-23-19(25(38)34-17-11-5-3-9-15(17)29-27(34)32-23)21-13-7-1-2-8-14(13)22(31-21)20-24(37)33-28-30-16-10-4-6-12-18(16)35(28)26(20)39/h1-12,31H,(H,29,32,36)(H,30,33,37)
InChIKey
YQHVQMWZBJFHKL-UHFFFAOYSA-N
Compound name
3-[3-(2,4-dioxo-10H-pyrimido[1,2-a]benzimidazol-3-ylidene)isoindol-1-ylidene]-10H-pyrimido[1,2-a]benzimidazole-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

513.1185 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.12578 220.0
[M+Na]+ 536.10772 230.7
[M-H]- 512.11122 224.9
[M+NH4]+ 531.15232 224.3
[M+K]+ 552.08166 219.3
[M+H-H2O]+ 496.11576 209.4
[M+HCOO]- 558.11670 224.5
[M+CH3COO]- 572.13235 224.8
[M+Na-2H]- 534.09317 214.2
[M]+ 513.11795 217.1
[M]- 513.11905 217.1
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.