PubChemLite - Fura-2 (C29H27N3O14)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCCOC2=C(C=C3C(=C2)C=C(O3)C4=NC=C(O4)C(=O)O)N(CC(=O)O)CC(=O)O

InChI

InChI=1S/C29H27N3O14/c1-15-2-3-17(31(11-24(33)34)12-25(35)36)20(6-15)43-4-5-44-21-7-16-8-22(28-30-10-23(46-28)29(41)42)45-19(16)9-18(21)32(13-26(37)38)14-27(39)40/h2-3,6-10H,4-5,11-14H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)

InChIKey

YFHXZQPUBCBNIP-UHFFFAOYSA-N

Compound name

2-[6-[bis(carboxymethyl)amino]-5-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]-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]+	642.15658	243.3
[M+Na]+	664.13852	246.4
[M-H]-	640.14202	246.5
[M+NH4]+	659.18312	246.7
[M+K]+	680.11246	245.5
[M+H-H2O]+	624.14656	228.5
[M+HCOO]-	686.14750	248.0
[M+CH3COO]-	700.16315	269.7
[M+Na-2H]-	662.12397	260.2
[M]+	641.14875	269.5
[M]-	641.14985	269.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

642.15658

243.3

[M+Na]+

664.13852

246.4

[M-H]-

640.14202

246.5

[M+NH4]+

659.18312

246.7

[M+K]+

680.11246

245.5

[M+H-H2O]+

624.14656

228.5

[M+HCOO]-

686.14750

248.0

[M+CH3COO]-

700.16315

269.7

[M+Na-2H]-

662.12397

260.2

[M]+

641.14875

269.5

[M]-

641.14985

269.5

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

Fura-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe