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

3
Annotation Hits: 18
References: 877
Patents: 338.05573 Da
Monoisotopic Mass: 3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	339.063006	168.8
[M+Na]+	361.044948	179.4
[M-H]-	337.048454	174.4
[M+NH4]+	356.089553	185.2
[M+K]+	377.018888	177.3
[M+H-H2O]+	321.052990	163.2
[M+HCOO]-	383.053931	186.0
[M+CH3COO]-	397.069581	210.8
[M+Na-2H]-	359.030396	170.9
[M]+	338.05518142	180.2
[M]-	338.05627858	180.2

Literature stripe

literature stripe

Patent stripe

patents stripe