PubChemLite - Ns00116654 (C20H18ClNO7)

Structural Information

Molecular Formula

SMILES

CC1C(C2=C(C=C(C(=C2C(=O)O1)O)C(=O)NC(CC3=CC=CC=C3)C(=O)O)Cl)O

InChI

InChI=1S/C20H18ClNO7/c1-9-16(23)14-12(21)8-11(17(24)15(14)20(28)29-9)18(25)22-13(19(26)27)7-10-5-3-2-4-6-10/h2-6,8-9,13,16,23-24H,7H2,1H3,(H,22,25)(H,26,27)

InChIKey

BCZIFDALJWPHTK-UHFFFAOYSA-N

Compound name

2-[(5-chloro-4,8-dihydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl)amino]-3-phenylpropanoic acid

Related CIDs

2D Structure

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]+	420.08446	191.9
[M+Na]+	442.06640	198.2
[M-H]-	418.06990	196.5
[M+NH4]+	437.11100	200.3
[M+K]+	458.04034	195.3
[M+H-H2O]+	402.07444	185.4
[M+HCOO]-	464.07538	201.1
[M+CH3COO]-	478.09103	223.8
[M+Na-2H]-	440.05185	190.7
[M]+	419.07663	194.7
[M]-	419.07773	194.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.08446

191.9

[M+Na]+

442.06640

198.2

[M-H]-

418.06990

196.5

[M+NH4]+

437.11100

200.3

[M+K]+

458.04034

195.3

[M+H-H2O]+

402.07444

185.4

[M+HCOO]-

464.07538

201.1

[M+CH3COO]-

478.09103

223.8

[M+Na-2H]-

440.05185

190.7

[M]+

419.07663

194.7

[M]-

419.07773

194.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ns00116654

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe