CID 1907884

355433-20-4

Structural Information

Molecular Formula
C32H33NO3
SMILES
CCCCCCCC1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)C)C(=C2)C(=O)OCC(=O)C4=CC=CC=C4
InChI
InChI=1S/C32H33NO3/c1-3-4-5-6-8-11-24-15-17-25(18-16-24)30-21-28(27-20-23(2)14-19-29(27)33-30)32(35)36-22-31(34)26-12-9-7-10-13-26/h7,9-10,12-21H,3-6,8,11,22H2,1-2H3
InChIKey
TTWPJGXTJWHKMD-UHFFFAOYSA-N
Compound name
phenacyl 2-(4-heptylphenyl)-6-methylquinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

479.24603 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.25331 224.8
[M+Na]+ 502.23525 228.7
[M-H]- 478.23875 232.3
[M+NH4]+ 497.27985 230.9
[M+K]+ 518.20919 221.6
[M+H-H2O]+ 462.24329 211.8
[M+HCOO]- 524.24423 240.9
[M+CH3COO]- 538.25988 241.5
[M+Na-2H]- 500.22070 223.2
[M]+ 479.24548 228.7
[M]- 479.24658 228.7
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.