PubChemLite - 4-hydroxy-5-(octadecanoylamino)naphthalene-2,7-disulfonic acid (C28H43NO8S2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C=C2O)S(=O)(=O)O

InChI

InChI=1S/C28H43NO8S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(31)29-25-20-23(38(32,33)34)18-22-19-24(39(35,36)37)21-26(30)28(22)25/h18-21,30H,2-17H2,1H3,(H,29,31)(H,32,33,34)(H,35,36,37)

InChIKey

UICKHXDBXSTSRH-UHFFFAOYSA-N

Compound name

4-hydroxy-5-(octadecanoylamino)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]+	586.25028	235.2
[M+Na]+	608.23222	234.7
[M-H]-	584.23572	231.7
[M+NH4]+	603.27682	237.1
[M+K]+	624.20616	227.7
[M+H-H2O]+	568.24026	227.0
[M+HCOO]-	630.24120	237.0
[M+CH3COO]-	644.25685	249.6
[M+Na-2H]-	606.21767	235.1
[M]+	585.24245	244.2
[M]-	585.24355	244.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

586.25028

235.2

[M+Na]+

608.23222

234.7

[M-H]-

584.23572

231.7

[M+NH4]+

603.27682

237.1

[M+K]+

624.20616

227.7

[M+H-H2O]+

568.24026

227.0

[M+HCOO]-

630.24120

237.0

[M+CH3COO]-

644.25685

249.6

[M+Na-2H]-

606.21767

235.1

[M]+

585.24245

244.2

[M]-

585.24355

244.2

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

4-hydroxy-5-(octadecanoylamino)naphthalene-2,7-disulfonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe