PubChemLite - Chembl294575 (C27H21N3O24S6)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C(=C1C(=O)O)O)S(=O)(=O)O)NS(=O)(=O)C2=CC(=CC(=C2)S(=O)(=O)NC3=CC(=C(C(=C3)S(=O)(=O)O)O)C(=O)O)S(=O)(=O)NC4=CC(=C(C(=C4)S(=O)(=O)O)O)C(=O)O

InChI

InChI=1S/C27H21N3O24S6/c31-22-16(25(34)35)1-10(4-19(22)58(46,47)48)28-55(40,41)13-7-14(56(42,43)29-11-2-17(26(36)37)23(32)20(5-11)59(49,50)51)9-15(8-13)57(44,45)30-12-3-18(27(38)39)24(33)21(6-12)60(52,53)54/h1-9,28-33H,(H,34,35)(H,36,37)(H,38,39)(H,46,47,48)(H,49,50,51)(H,52,53,54)

InChIKey

LPKCVMLFDRLMNO-UHFFFAOYSA-N

Compound name

5-[[3,5-bis[(3-carboxy-4-hydroxy-5-sulfophenyl)sulfamoyl]phenyl]sulfonylamino]-2-hydroxy-3-sulfobenzoic 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]+	963.89118	244.2
[M+Na]+	985.87312	256.9
[M-H]-	961.87662	252.2
[M+NH4]+	980.91772	251.4
[M+K]+	1001.8471	243.6
[M+H-H2O]+	945.88116	236.2
[M+HCOO]-	1007.8821	252.7
[M+CH3COO]-	1021.8978	255.6
[M+Na-2H]-	983.85857	268.1
[M]+	962.88335	276.3
[M]-	962.88445	276.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

963.89118

244.2

[M+Na]+

985.87312

256.9

[M-H]-

961.87662

252.2

[M+NH4]+

980.91772

251.4

[M+K]+

1001.8471

243.6

[M+H-H2O]+

945.88116

236.2

[M+HCOO]-

1007.8821

252.7

[M+CH3COO]-

1021.8978

255.6

[M+Na-2H]-

983.85857

268.1

[M]+

962.88335

276.3

[M]-

962.88445

276.3

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

Chembl294575

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe