PubChemLite - 130798-64-0 (C32H24N2O18S6)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=CC=C(C=C2)S(=O)(=O)NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C=C4O)S(=O)(=O)O)S(=O)(=O)NC5=C6C(=CC(=C5)S(=O)(=O)O)C=C(C=C6O)S(=O)(=O)O

InChI

InChI=1S/C32H24N2O18S6/c35-29-15-25(57(47,48)49)11-19-9-23(55(41,42)43)13-27(31(19)29)33-53(37,38)21-5-1-17(2-6-21)18-3-7-22(8-4-18)54(39,40)34-28-14-24(56(44,45)46)10-20-12-26(58(50,51)52)16-30(36)32(20)28/h1-16,33-36H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)

InChIKey

GJQZBXKHRGDUPU-UHFFFAOYSA-N

Compound name

4-hydroxy-5-[[4-[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)sulfamoyl]phenyl]phenyl]sulfonylamino]naphthalene-2,7-disulfonic 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]+	916.94208	254.1
[M+Na]+	938.92402	270.6
[M-H]-	914.92752	260.7
[M+NH4]+	933.96862	262.2
[M+K]+	954.89796	255.0
[M+H-H2O]+	898.93206	245.6
[M+HCOO]-	960.93300	263.4
[M+CH3COO]-	974.94865	266.1
[M+Na-2H]-	936.90947	271.7
[M]+	915.93425	291.9
[M]-	915.93535	291.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

916.94208

254.1

[M+Na]+

938.92402

270.6

[M-H]-

914.92752

260.7

[M+NH4]+

933.96862

262.2

[M+K]+

954.89796

255.0

[M+H-H2O]+

898.93206

245.6

[M+HCOO]-

960.93300

263.4

[M+CH3COO]-

974.94865

266.1

[M+Na-2H]-

936.90947

271.7

[M]+

915.93425

291.9

[M]-

915.93535

291.9

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

130798-64-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe