PubChemLite - 207124-64-9 (C30H26N2O13)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)OC23C4=C(C(=C(C=C4)O)CN(CC(=O)O)CC(=O)O)OC5=C3C=CC(=C5CN(CC(=O)O)CC(=O)O)O

InChI

InChI=1S/C30H26N2O13/c33-21-7-5-19-27(16(21)9-31(11-23(35)36)12-24(37)38)44-28-17(10-32(13-25(39)40)14-26(41)42)22(34)8-6-20(28)30(19)18-4-2-1-3-15(18)29(43)45-30/h1-8,33-34H,9-14H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)

InChIKey

KPUIOAAOQUWUNH-UHFFFAOYSA-N

Compound name

2-[[5'-[[bis(carboxymethyl)amino]methyl]-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl]methyl-(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]+	623.15078	238.7
[M+Na]+	645.13272	242.0
[M+NH4]+	640.17732	241.1
[M+K]+	661.10666	243.0
[M-H]-	621.13622	235.3
[M+Na-2H]-	643.11817	255.7
[M]+	622.14295	239.3
[M]-	622.14405	239.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.15078

238.7

[M+Na]+

645.13272

242.0

[M+NH4]+

640.17732

241.1

[M+K]+

661.10666

243.0

[M-H]-

621.13622

235.3

[M+Na-2H]-

643.11817

255.7

[M]+

622.14295

239.3

[M]-

622.14405

239.3

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

207124-64-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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