PubChemLite - Furaptra (C18H14N2O11)

Structural Information

Molecular Formula

SMILES

C1=C2C=C(OC2=CC(=C1OCC(=O)O)N(CC(=O)O)CC(=O)O)C3=NC=C(O3)C(=O)O

InChI

InChI=1S/C18H14N2O11/c21-14(22)5-20(6-15(23)24)9-3-10-8(1-11(9)29-7-16(25)26)2-12(30-10)17-19-4-13(31-17)18(27)28/h1-4H,5-7H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)

InChIKey

PDURUKZNVHEHGO-UHFFFAOYSA-N

Compound name

2-[6-[bis(carboxymethyl)amino]-5-(carboxymethoxy)-1-benzofuran-2-yl]-1,3-oxazole-5-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]+	435.06703	189.3
[M+Na]+	457.04897	194.0
[M-H]-	433.05247	194.7
[M+NH4]+	452.09357	195.7
[M+K]+	473.02291	197.2
[M+H-H2O]+	417.05701	182.8
[M+HCOO]-	479.05795	205.7
[M+CH3COO]-	493.07360	224.8
[M+Na-2H]-	455.03442	188.4
[M]+	434.05920	198.4
[M]-	434.06030	198.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.06703

189.3

[M+Na]+

457.04897

194.0

[M-H]-

433.05247

194.7

[M+NH4]+

452.09357

195.7

[M+K]+

473.02291

197.2

[M+H-H2O]+

417.05701

182.8

[M+HCOO]-

479.05795

205.7

[M+CH3COO]-

493.07360

224.8

[M+Na-2H]-

455.03442

188.4

[M]+

434.05920

198.4

[M]-

434.06030

198.4

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

Furaptra

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe