CID 5274957

2(1h)-quinolinone, 3-[bis(acetyloxy)methyl]-1-hexyl-4-methoxy-

Structural Information

Molecular Formula
C21H27NO6
SMILES
CCCCCCN1C2=CC=CC=C2C(=C(C1=O)C(OC(=O)C)OC(=O)C)OC
InChI
InChI=1S/C21H27NO6/c1-5-6-7-10-13-22-17-12-9-8-11-16(17)19(26-4)18(20(22)25)21(27-14(2)23)28-15(3)24/h8-9,11-12,21H,5-7,10,13H2,1-4H3
InChIKey
RSHKVFHVAWRGNO-UHFFFAOYSA-N
Compound name
[acetyloxy-(1-hexyl-4-methoxy-2-oxoquinolin-3-yl)methyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

389.18384 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.19112 191.3
[M+Na]+ 412.17306 197.8
[M-H]- 388.17656 194.1
[M+NH4]+ 407.21766 202.7
[M+K]+ 428.14700 196.0
[M+H-H2O]+ 372.18110 182.7
[M+HCOO]- 434.18204 209.0
[M+CH3COO]- 448.19769 223.5
[M+Na-2H]- 410.15851 190.6
[M]+ 389.18329 200.8
[M]- 389.18439 200.8
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