CID 4572328

N-(methanethiosulfonylethylcarboxamidoethyl)-5 -naphthylamine-1-sulfonic acid, sodium salt

Structural Information

Molecular Formula
C16H20N2O6S3
SMILES
CS(=O)(=O)SCCC(=O)NCCNC1=CC=CC2=C1C=CC=C2S(=O)(=O)O
InChI
InChI=1S/C16H20N2O6S3/c1-26(20,21)25-11-8-16(19)18-10-9-17-14-6-2-5-13-12(14)4-3-7-15(13)27(22,23)24/h2-7,17H,8-11H2,1H3,(H,18,19)(H,22,23,24)
InChIKey
VERXYQKZJGJOJJ-UHFFFAOYSA-N
Compound name
5-[2-(3-methylsulfonylsulfanylpropanoylamino)ethylamino]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.04834 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.05562 192.4
[M+Na]+ 455.03756 197.9
[M+NH4]+ 450.08216 196.2
[M+K]+ 471.01150 190.0
[M-H]- 431.04106 191.1
[M+Na-2H]- 453.02301 194.3
[M]+ 432.04779 193.7
[M]- 432.04889 193.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.