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
1
Annotation Hits

18
References

812
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

literature stripe

Patent stripe

patents stripe