CID 504911

N-biphenyl-3-yl-n-naphthalen-2-ylmethyl-2-oxo-succinamic acid

Structural Information

Molecular Formula
C27H21NO4
SMILES
C1=CC=C(C=C1)C2=CC(=CC=C2)N(CC3=CC4=CC=CC=C4C=C3)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C27H21NO4/c29-25(27(31)32)17-26(30)28(18-19-13-14-21-9-4-5-10-22(21)15-19)24-12-6-11-23(16-24)20-7-2-1-3-8-20/h1-16H,17-18H2,(H,31,32)
InChIKey
VHPLOUJNESSOSK-UHFFFAOYSA-N
Compound name
4-[N-(naphthalen-2-ylmethyl)-3-phenylanilino]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.14706 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.15434 201.7
[M+Na]+ 446.13628 204.7
[M-H]- 422.13978 211.0
[M+NH4]+ 441.18088 210.3
[M+K]+ 462.11022 200.3
[M+H-H2O]+ 406.14432 190.7
[M+HCOO]- 468.14526 220.4
[M+CH3COO]- 482.16091 230.6
[M+Na-2H]- 444.12173 202.8
[M]+ 423.14651 201.8
[M]- 423.14761 201.8
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.