CID 3558289

355429-18-4

Structural Information

Molecular Formula
C33H35NO3
SMILES
CCCCCCCC1=CC=C(C=C1)C(=O)COC(=O)C2=CC(=NC3=C2C=C(C=C3)C)C4=CC=C(C=C4)C
InChI
InChI=1S/C33H35NO3/c1-4-5-6-7-8-9-25-13-17-27(18-14-25)32(35)22-37-33(36)29-21-31(26-15-10-23(2)11-16-26)34-30-19-12-24(3)20-28(29)30/h10-21H,4-9,22H2,1-3H3
InChIKey
OOQIKPPBINGRIO-UHFFFAOYSA-N
Compound name
[2-(4-heptylphenyl)-2-oxoethyl] 6-methyl-2-(4-methylphenyl)quinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

493.2617 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.26898 229.4
[M+Na]+ 516.25092 233.7
[M-H]- 492.25442 237.1
[M+NH4]+ 511.29552 235.2
[M+K]+ 532.22486 226.5
[M+H-H2O]+ 476.25896 216.3
[M+HCOO]- 538.25990 245.0
[M+CH3COO]- 552.27555 245.6
[M+Na-2H]- 514.23637 226.5
[M]+ 493.26115 234.0
[M]- 493.26225 234.0
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.