CID 365550

Nsc633256

Structural Information

Molecular Formula
C31H18N4O7
SMILES
C1=CC(=CC(=C1)NC(=O)C2=CC(=C(C=C2)C(=O)O)C(=O)C3=CC(=C(C=C3)C(=O)O)C(=O)NC4=CC=CC(=C4)C#N)C#N
InChI
InChI=1S/C31H18N4O7/c32-15-17-3-1-5-21(11-17)34-28(37)20-8-10-23(30(39)40)25(14-20)27(36)19-7-9-24(31(41)42)26(13-19)29(38)35-22-6-2-4-18(12-22)16-33/h1-14H,(H,34,37)(H,35,38)(H,39,40)(H,41,42)
InChIKey
VCLLMLULIOZSIT-UHFFFAOYSA-N
Compound name
4-[2-carboxy-5-[(3-cyanophenyl)carbamoyl]benzoyl]-2-[(3-cyanophenyl)carbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

558.11755 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.12483 244.7
[M+Na]+ 581.10677 250.6
[M-H]- 557.11027 248.2
[M+NH4]+ 576.15137 243.8
[M+K]+ 597.08071 243.9
[M+H-H2O]+ 541.11481 225.7
[M+HCOO]- 603.11575 251.1
[M+CH3COO]- 617.13140 261.4
[M+Na-2H]- 579.09222 236.6
[M]+ 558.11700 234.5
[M]- 558.11810 234.5
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.