PubChemLite - Xylenol orange (C31H32N2O13S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1O)CN(CC(=O)O)CC(=O)O)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4)C)O)CN(CC(=O)O)CC(=O)O

InChI

InChI=1S/C31H32N2O13S/c1-17-7-21(9-19(29(17)42)11-32(13-25(34)35)14-26(36)37)31(23-5-3-4-6-24(23)47(44,45)46-31)22-8-18(2)30(43)20(10-22)12-33(15-27(38)39)16-28(40)41/h3-10,42-43H,11-16H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41)

InChIKey

ORZHVTYKPFFVMG-UHFFFAOYSA-N

Compound name

2-[[5-[3-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-5-methylphenyl]-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-2-hydroxy-3-methylphenyl]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]+	673.16982	234.6
[M+Na]+	695.15176	241.7
[M-H]-	671.15526	239.3
[M+NH4]+	690.19636	239.6
[M+K]+	711.12570	233.2
[M+H-H2O]+	655.15980	220.3
[M+HCOO]-	717.16074	241.2
[M+CH3COO]-	731.17639	273.3
[M+Na-2H]-	693.13721	259.9
[M]+	672.16199	265.3
[M]-	672.16309	265.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

673.16982

234.6

[M+Na]+

695.15176

241.7

[M-H]-

671.15526

239.3

[M+NH4]+

690.19636

239.6

[M+K]+

711.12570

233.2

[M+H-H2O]+

655.15980

220.3

[M+HCOO]-

717.16074

241.2

[M+CH3COO]-

731.17639

273.3

[M+Na-2H]-

693.13721

259.9

[M]+

672.16199

265.3

[M]-

672.16309

265.3

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

Xylenol orange

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe