PubChemLite - Antileishmanial agent-7 (C20H18O8)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC2=C1OC(C2C(=O)O)C3=CC(=C(C=C3)O)OC)/C=C/C(=O)O

InChI

InChI=1S/C20H18O8/c1-26-14-9-11(4-5-13(14)21)18-17(20(24)25)12-7-10(3-6-16(22)23)8-15(27-2)19(12)28-18/h3-9,17-18,21H,1-2H3,(H,22,23)(H,24,25)/b6-3+

InChIKey

JTHPLBUVRLOJBB-ZZXKWVIFSA-N

Compound name

5-[(E)-2-carboxyethenyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylic 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]+	387.10744	185.6
[M+Na]+	409.08938	192.7
[M-H]-	385.09288	190.7
[M+NH4]+	404.13398	196.6
[M+K]+	425.06332	190.9
[M+H-H2O]+	369.09742	179.1
[M+HCOO]-	431.09836	201.3
[M+CH3COO]-	445.11401	215.1
[M+Na-2H]-	407.07483	184.0
[M]+	386.09961	190.6
[M]-	386.10071	190.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.10744

185.6

[M+Na]+

409.08938

192.7

[M-H]-

385.09288

190.7

[M+NH4]+

404.13398

196.6

[M+K]+

425.06332

190.9

[M+H-H2O]+

369.09742

179.1

[M+HCOO]-

431.09836

201.3

[M+CH3COO]-

445.11401

215.1

[M+Na-2H]-

407.07483

184.0

[M]+

386.09961

190.6

[M]-

386.10071

190.6

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

Antileishmanial agent-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe