CID 5274964

[3-[di(butanoyloxy)methyl]-1-methyl-2-oxo-4-quinolyl] butanoate

Structural Information

Molecular Formula
C23H29NO7
SMILES
CCCC(=O)OC1=C(C(=O)N(C2=CC=CC=C21)C)C(OC(=O)CCC)OC(=O)CCC
InChI
InChI=1S/C23H29NO7/c1-5-10-17(25)29-21-15-13-8-9-14-16(15)24(4)22(28)20(21)23(30-18(26)11-6-2)31-19(27)12-7-3/h8-9,13-14,23H,5-7,10-12H2,1-4H3
InChIKey
IQFLRMWDOYKPQB-UHFFFAOYSA-N
Compound name
[3-[di(butanoyloxy)methyl]-1-methyl-2-oxoquinolin-4-yl] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.1944 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.20168 200.8
[M+Na]+ 454.18362 206.3
[M-H]- 430.18712 203.3
[M+NH4]+ 449.22822 210.2
[M+K]+ 470.15756 204.8
[M+H-H2O]+ 414.19166 192.0
[M+HCOO]- 476.19260 217.2
[M+CH3COO]- 490.20825 231.0
[M+Na-2H]- 452.16907 198.2
[M]+ 431.19385 211.0
[M]- 431.19495 211.0
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.