CID 56237

Lonapalene

Structural Information

Molecular Formula
C16H15ClO6
SMILES
CC(=O)OC1=C(C(=C(C2=C1C=CC(=C2)Cl)OC(=O)C)OC)OC
InChI
InChI=1S/C16H15ClO6/c1-8(18)22-13-11-6-5-10(17)7-12(11)14(23-9(2)19)16(21-4)15(13)20-3/h5-7H,1-4H3
InChIKey
IFWMVQUGSGWCRP-UHFFFAOYSA-N
Compound name
(4-acetyloxy-6-chloro-2,3-dimethoxynaphthalen-1-yl) acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

18
References

872
Patents

338.05573 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.06301 168.8
[M+Na]+ 361.04495 179.4
[M-H]- 337.04845 174.4
[M+NH4]+ 356.08955 185.2
[M+K]+ 377.01889 177.3
[M+H-H2O]+ 321.05299 163.2
[M+HCOO]- 383.05393 186.0
[M+CH3COO]- 397.06958 210.8
[M+Na-2H]- 359.03040 170.9
[M]+ 338.05518 180.2
[M]- 338.05628 180.2
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.