CID 3707400

355826-68-5

Structural Information

Molecular Formula
C28H25NO3
SMILES
CC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2C)C(=O)OC(C)C(=O)C4=CC=C(C=C4)C
InChI
InChI=1S/C28H25NO3/c1-17-9-13-21(14-10-17)26-19(3)25(23-7-5-6-8-24(23)29-26)28(31)32-20(4)27(30)22-15-11-18(2)12-16-22/h5-16,20H,1-4H3
InChIKey
ULKMNMBUZSWHEU-UHFFFAOYSA-N
Compound name
[1-(4-methylphenyl)-1-oxopropan-2-yl] 3-methyl-2-(4-methylphenyl)quinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.18344 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.19072 205.8
[M+Na]+ 446.17266 212.2
[M-H]- 422.17616 214.7
[M+NH4]+ 441.21726 214.6
[M+K]+ 462.14660 206.6
[M+H-H2O]+ 406.18070 194.2
[M+HCOO]- 468.18164 222.4
[M+CH3COO]- 482.19729 232.4
[M+Na-2H]- 444.15811 204.7
[M]+ 423.18289 208.5
[M]- 423.18399 208.5
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.