CID 3745071

355433-23-7

Structural Information

Molecular Formula
C33H35NO4
SMILES
CCCCCCCC1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)C)C(=C2)C(=O)OCC(=O)C4=CC=C(C=C4)OC
InChI
InChI=1S/C33H35NO4/c1-4-5-6-7-8-9-24-11-13-25(14-12-24)31-21-29(28-20-23(2)10-19-30(28)34-31)33(36)38-22-32(35)26-15-17-27(37-3)18-16-26/h10-21H,4-9,22H2,1-3H3
InChIKey
NEEQNCZVCILIBT-UHFFFAOYSA-N
Compound name
[2-(4-methoxyphenyl)-2-oxoethyl] 2-(4-heptylphenyl)-6-methylquinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

509.25662 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.26390 232.4
[M+Na]+ 532.24584 236.4
[M-H]- 508.24934 240.0
[M+NH4]+ 527.29044 237.4
[M+K]+ 548.21978 230.1
[M+H-H2O]+ 492.25388 219.1
[M+HCOO]- 554.25482 248.1
[M+CH3COO]- 568.27047 247.7
[M+Na-2H]- 530.23129 229.6
[M]+ 509.25607 238.3
[M]- 509.25717 238.3
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.