CID 363526

Nsc628458

Structural Information

Molecular Formula
C21H27NO5
SMILES
CCCCCCCCC1=C(C(=O)C2=C(C1=O)N=C(C=C2)COC(=O)C)OC
InChI
InChI=1S/C21H27NO5/c1-4-5-6-7-8-9-10-17-19(24)18-16(20(25)21(17)26-3)12-11-15(22-18)13-27-14(2)23/h11-12H,4-10,13H2,1-3H3
InChIKey
GLATWBRQTSIWSO-UHFFFAOYSA-N
Compound name
(6-methoxy-7-octyl-5,8-dioxoquinolin-2-yl)methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.18893 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.19621 189.3
[M+Na]+ 396.17815 196.5
[M-H]- 372.18165 191.9
[M+NH4]+ 391.22275 201.7
[M+K]+ 412.15209 192.9
[M+H-H2O]+ 356.18619 180.8
[M+HCOO]- 418.18713 207.3
[M+CH3COO]- 432.20278 221.8
[M+Na-2H]- 394.16360 189.1
[M]+ 373.18838 197.6
[M]- 373.18948 197.6
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.