PubChemLite - Bfx-1003 (C23H30N4O9)

Structural Information

Molecular Formula

SMILES

C1=CC2=CC(=CN=C2C(=C1)O)CN(CCCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O

InChI

InChI=1S/C23H30N4O9/c28-18-4-1-3-17-9-16(10-24-23(17)18)11-25(7-8-27(14-21(33)34)15-22(35)36)5-2-6-26(12-19(29)30)13-20(31)32/h1,3-4,9-10,28H,2,5-8,11-15H2,(H,29,30)(H,31,32)(H,33,34)(H,35,36)

InChIKey

QNXQSGPQBSGCKC-UHFFFAOYSA-N

Compound name

2-[3-[2-[bis(carboxymethyl)amino]ethyl-[(8-hydroxyquinolin-3-yl)methyl]amino]propyl-(carboxymethyl)amino]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]+	507.20854	211.6
[M+Na]+	529.19048	209.5
[M-H]-	505.19398	210.3
[M+NH4]+	524.23508	213.7
[M+K]+	545.16442	211.5
[M+H-H2O]+	489.19852	201.8
[M+HCOO]-	551.19946	225.3
[M+CH3COO]-	565.21511	249.8
[M+Na-2H]-	527.17593	209.0
[M]+	506.20071	216.1
[M]-	506.20181	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.20854

211.6

[M+Na]+

529.19048

209.5

[M-H]-

505.19398

210.3

[M+NH4]+

524.23508

213.7

[M+K]+

545.16442

211.5

[M+H-H2O]+

489.19852

201.8

[M+HCOO]-

551.19946

225.3

[M+CH3COO]-

565.21511

249.8

[M+Na-2H]-

527.17593

209.0

[M]+

506.20071

216.1

[M]-

506.20181

216.1

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

Bfx-1003

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe