PubChemLite - Wf-2421 (C19H20N2O8)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C(CNC=O)O)C2=C(C=CC(=C2)C(C(C(=O)O)NC=O)O)O)O

InChI

InChI=1S/C19H20N2O8/c22-8-20-7-16(26)10-1-3-14(24)12(5-10)13-6-11(2-4-15(13)25)18(27)17(19(28)29)21-9-23/h1-6,8-9,16-18,24-27H,7H2,(H,20,22)(H,21,23)(H,28,29)

InChIKey

WQVWUCSBLUJLNT-UHFFFAOYSA-N

Compound name

2-formamido-3-[3-[5-(2-formamido-1-hydroxyethyl)-2-hydroxyphenyl]-4-hydroxyphenyl]-3-hydroxypropanoic 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]+	405.12926	189.2
[M+Na]+	427.11120	191.2
[M-H]-	403.11470	189.1
[M+NH4]+	422.15580	194.9
[M+K]+	443.08514	189.3
[M+H-H2O]+	387.11924	180.7
[M+HCOO]-	449.12018	204.1
[M+CH3COO]-	463.13583	221.1
[M+Na-2H]-	425.09665	186.3
[M]+	404.12143	187.7
[M]-	404.12253	187.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.12926

189.2

[M+Na]+

427.11120

191.2

[M-H]-

403.11470

189.1

[M+NH4]+

422.15580

194.9

[M+K]+

443.08514

189.3

[M+H-H2O]+

387.11924

180.7

[M+HCOO]-

449.12018

204.1

[M+CH3COO]-

463.13583

221.1

[M+Na-2H]-

425.09665

186.3

[M]+

404.12143

187.7

[M]-

404.12253

187.7

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

Wf-2421

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe