CID 4097326

1921-66-0

Structural Information

Molecular Formula
C38H48N2O4
SMILES
CCCCCCCCCOC(=O)C1=CC(=NC2=CC=CC=C21)C3=NC4=CC=CC=C4C(=C3)C(=O)OCCCCCCCCC
InChI
InChI=1S/C38H48N2O4/c1-3-5-7-9-11-13-19-25-43-37(41)31-27-35(39-33-23-17-15-21-29(31)33)36-28-32(30-22-16-18-24-34(30)40-36)38(42)44-26-20-14-12-10-8-6-4-2/h15-18,21-24,27-28H,3-14,19-20,25-26H2,1-2H3
InChIKey
NEYUQTLVYADCBC-UHFFFAOYSA-N
Compound name
nonyl 2-(4-nonoxycarbonylquinolin-2-yl)quinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

596.3614 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.36868 259.5
[M+Na]+ 619.35062 261.0
[M-H]- 595.35412 262.0
[M+NH4]+ 614.39522 260.4
[M+K]+ 635.32456 253.0
[M+H-H2O]+ 579.35866 244.5
[M+HCOO]- 641.35960 271.6
[M+CH3COO]- 655.37525 263.3
[M+Na-2H]- 617.33607 256.4
[M]+ 596.36085 269.3
[M]- 596.36195 269.3
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.