CID 5274962

Schembl9253426

Structural Information

Molecular Formula
C23H21NO7
SMILES
CC(=O)OC1=C(C(=O)N(C2=CC=CC=C21)CC3=CC=CC=C3)C(OC(=O)C)OC(=O)C
InChI
InChI=1S/C23H21NO7/c1-14(25)29-21-18-11-7-8-12-19(18)24(13-17-9-5-4-6-10-17)22(28)20(21)23(30-15(2)26)31-16(3)27/h4-12,23H,13H2,1-3H3
InChIKey
LNXILLZVLFPXEV-UHFFFAOYSA-N
Compound name
[1-benzyl-3-(diacetyloxymethyl)-2-oxoquinolin-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

423.1318 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.13908 196.1
[M+Na]+ 446.12102 202.4
[M-H]- 422.12452 202.3
[M+NH4]+ 441.16562 205.0
[M+K]+ 462.09496 200.7
[M+H-H2O]+ 406.12906 186.1
[M+HCOO]- 468.13000 213.6
[M+CH3COO]- 482.14565 227.4
[M+Na-2H]- 444.10647 195.8
[M]+ 423.13125 203.4
[M]- 423.13235 203.4
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

patents stripe