PubChemLite - 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]+	361.13942	181.1
[M+Na]+	383.12136	182.7
[M-H]-	359.12486	181.9
[M+NH4]+	378.16596	189.2
[M+K]+	399.09530	180.1
[M+H-H2O]+	343.12940	172.8
[M+HCOO]-	405.13034	197.6
[M+CH3COO]-	419.14599	212.8
[M+Na-2H]-	381.10681	180.2
[M]+	360.13159	178.2
[M]-	360.13269	178.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.13942

181.1

[M+Na]+

383.12136

182.7

[M-H]-

359.12486

181.9

[M+NH4]+

378.16596

189.2

[M+K]+

399.09530

180.1

[M+H-H2O]+

343.12940

172.8

[M+HCOO]-

405.13034

197.6

[M+CH3COO]-

419.14599

212.8

[M+Na-2H]-

381.10681

180.2

[M]+

360.13159

178.2

[M]-

360.13269

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

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