PubChemLite - 4,4'-hca-bis(napss) (C28H28N2O16S4)

Structural Information

Molecular Formula

SMILES

C1=C2C=C(C=C(C2=C(C=C1S(=O)(=O)O)NC(=O)CCCCCCC(=O)NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C=C4O)S(=O)(=O)O)O)S(=O)(=O)O

InChI

InChI=1S/C28H28N2O16S4/c31-23-13-19(49(41,42)43)9-15-7-17(47(35,36)37)11-21(27(15)23)29-25(33)5-3-1-2-4-6-26(34)30-22-12-18(48(38,39)40)8-16-10-20(50(44,45)46)14-24(32)28(16)22/h7-14,31-32H,1-6H2,(H,29,33)(H,30,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)

InChIKey

NLOZMMZDCUSXRJ-UHFFFAOYSA-N

Compound name

4-hydroxy-5-[[8-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)amino]-8-oxooctanoyl]amino]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]+	777.03945	238.4
[M+Na]+	799.02139	250.8
[M-H]-	775.02489	242.2
[M+NH4]+	794.06599	244.5
[M+K]+	814.99533	237.2
[M+H-H2O]+	759.02943	227.2
[M+HCOO]-	821.03037	246.2
[M+CH3COO]-	835.04602	249.7
[M+Na-2H]-	797.00684	258.7
[M]+	776.03162	270.7
[M]-	776.03272	270.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

777.03945

238.4

[M+Na]+

799.02139

250.8

[M-H]-

775.02489

242.2

[M+NH4]+

794.06599

244.5

[M+K]+

814.99533

237.2

[M+H-H2O]+

759.02943

227.2

[M+HCOO]-

821.03037

246.2

[M+CH3COO]-

835.04602

249.7

[M+Na-2H]-

797.00684

258.7

[M]+

776.03162

270.7

[M]-

776.03272

270.7

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

4,4'-hca-bis(napss)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe