CID 5235268

4649-32-5

Structural Information

Molecular Formula
C31H18N2O8
SMILES
C1=CC(=CC=C1CC2=CC=C(C=C2)N3C(=O)C4=C(C3=O)C=C(C=C4)C(=O)O)N5C(=O)C6=C(C5=O)C=C(C=C6)C(=O)O
InChI
InChI=1S/C31H18N2O8/c34-26-22-11-5-18(30(38)39)14-24(22)28(36)32(26)20-7-1-16(2-8-20)13-17-3-9-21(10-4-17)33-27(35)23-12-6-19(31(40)41)15-25(23)29(33)37/h1-12,14-15H,13H2,(H,38,39)(H,40,41)
InChIKey
MVESHVVAHWLMIE-UHFFFAOYSA-N
Compound name
2-[4-[[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenyl]methyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

546.1063 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.11358 227.8
[M+Na]+ 569.09552 241.3
[M+NH4]+ 564.14012 230.8
[M+K]+ 585.06946 240.0
[M-H]- 545.09902 231.9
[M+Na-2H]- 567.08097 231.5
[M]+ 546.10575 230.5
[M]- 546.10685 230.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe