CID 1929907

355420-92-7

Structural Information

Molecular Formula
C27H22N2O5
SMILES
CC1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)C)C(=C2C)C(=O)OCC(=O)C4=CC(=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C27H22N2O5/c1-16-7-10-19(11-8-16)26-18(3)25(22-13-17(2)9-12-23(22)28-26)27(31)34-15-24(30)20-5-4-6-21(14-20)29(32)33/h4-14H,15H2,1-3H3
InChIKey
UDBKZLFCMAIGMH-UHFFFAOYSA-N
Compound name
[2-(3-nitrophenyl)-2-oxoethyl] 3,6-dimethyl-2-(4-methylphenyl)quinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.15286 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.16014 211.5
[M+Na]+ 477.14208 216.7
[M-H]- 453.14558 220.6
[M+NH4]+ 472.18668 217.8
[M+K]+ 493.11602 207.7
[M+H-H2O]+ 437.15012 203.8
[M+HCOO]- 499.15106 229.9
[M+CH3COO]- 513.16671 231.2
[M+Na-2H]- 475.12753 213.2
[M]+ 454.15231 213.3
[M]- 454.15341 213.3
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.