CID 5274972

Schembl9252356

Structural Information

Molecular Formula
C21H21NO9
SMILES
CC(=O)OC1=C(C(=O)N(C2=CC=CC=C21)CC(=O)OCC=C)C(OC(=O)C)OC(=O)C
InChI
InChI=1S/C21H21NO9/c1-5-10-28-17(26)11-22-16-9-7-6-8-15(16)19(29-12(2)23)18(20(22)27)21(30-13(3)24)31-14(4)25/h5-9,21H,1,10-11H2,2-4H3
InChIKey
ICWHKUIFFUYAGA-UHFFFAOYSA-N
Compound name
prop-2-enyl 2-[4-acetyloxy-3-(diacetyloxymethyl)-2-oxoquinolin-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

431.12164 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.12892 191.5
[M+Na]+ 454.11086 197.6
[M-H]- 430.11436 194.5
[M+NH4]+ 449.15546 200.4
[M+K]+ 470.08480 197.6
[M+H-H2O]+ 414.11890 183.1
[M+HCOO]- 476.11984 208.3
[M+CH3COO]- 490.13549 228.6
[M+Na-2H]- 452.09631 189.6
[M]+ 431.12109 201.8
[M]- 431.12219 201.8
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