CID 26383

Nequinate

Structural Information

Molecular Formula
C22H23NO4
SMILES
CCCCC1=CC2=C(C=C1OCC3=CC=CC=C3)NC=C(C2=O)C(=O)OC
InChI
InChI=1S/C22H23NO4/c1-3-4-10-16-11-17-19(23-13-18(21(17)24)22(25)26-2)12-20(16)27-14-15-8-6-5-7-9-15/h5-9,11-13H,3-4,10,14H2,1-2H3,(H,23,24)
InChIKey
NNOPDLNHPOLRRE-UHFFFAOYSA-N
Compound name
methyl 6-butyl-4-oxo-7-phenylmethoxy-1H-quinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

22
References

533
Patents

365.16272 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.17000 188.0
[M+Na]+ 388.15194 195.4
[M-H]- 364.15544 192.8
[M+NH4]+ 383.19654 199.3
[M+K]+ 404.12588 190.0
[M+H-H2O]+ 348.15998 178.3
[M+HCOO]- 410.16092 206.5
[M+CH3COO]- 424.17657 215.5
[M+Na-2H]- 386.13739 190.4
[M]+ 365.16217 192.2
[M]- 365.16327 192.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe