62698-56-0 (C30H26N2O13)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C2=C3C=C(C(=O)C=C3OC4=C2C=C(C(=C4)O)CN(CC(=O)O)CC(=O)O)CN(CC(=O)O)CC(=O)O)C(=O)O

InChI

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

InChIKey

XIAYFENBYCWHGY-UHFFFAOYSA-N

Compound name

2-[2,7-bis[[bis(carboxymethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic 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	238.9
[M+Na]+	645.13272	242.2
[M-H]-	621.13622	241.1
[M+NH4]+	640.17732	242.1
[M+K]+	661.10666	234.4
[M+H-H2O]+	605.14076	223.5
[M+HCOO]-	667.14170	243.8
[M+CH3COO]-	681.15735	270.2
[M+Na-2H]-	643.11817	264.9
[M]+	622.14295	267.6
[M]-	622.14405	267.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.15078

238.9

[M+Na]+

645.13272

242.2

[M-H]-

621.13622

241.1

[M+NH4]+

640.17732

242.1

[M+K]+

661.10666

234.4

[M+H-H2O]+

605.14076

223.5

[M+HCOO]-

667.14170

243.8

[M+CH3COO]-

681.15735

270.2

[M+Na-2H]-

643.11817

264.9

[M]+

622.14295

267.6

[M]-

622.14405

267.6

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

62698-56-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe