1170-02-1 (C18H20N2O6)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C(C(=O)O)NCCNC(C2=CC=CC=C2O)C(=O)O)O

InChI

InChI=1S/C18H20N2O6/c21-13-7-3-1-5-11(13)15(17(23)24)19-9-10-20-16(18(25)26)12-6-2-4-8-14(12)22/h1-8,15-16,19-22H,9-10H2,(H,23,24)(H,25,26)

InChIKey

PZZHMLOHNYWKIK-UHFFFAOYSA-N

Compound name

2-[2-[[carboxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic 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]+	361.139416	181.1
[M+Na]+	383.121358	182.7
[M-H]-	359.124864	181.9
[M+NH4]+	378.165963	189.2
[M+K]+	399.095298	180.1
[M+H-H2O]+	343.129400	172.8
[M+HCOO]-	405.130341	197.6
[M+CH3COO]-	419.145991	212.8
[M+Na-2H]-	381.106806	180.2
[M]+	360.13159142	178.2
[M]-	360.13268858	178.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.139416

181.1

[M+Na]+

383.121358

182.7

[M-H]-

359.124864

181.9

[M+NH4]+

378.165963

189.2

[M+K]+

399.095298

180.1

[M+H-H2O]+

343.129400

172.8

[M+HCOO]-

405.130341

197.6

[M+CH3COO]-

419.145991

212.8

[M+Na-2H]-

381.106806

180.2

[M]+

360.13159142

178.2

[M]-

360.13268858

178.2

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

1170-02-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe