CID 455638

Chembl82669

Structural Information

Molecular Formula
C26H39NO5S
SMILES
CCCCCCCCCCCCCCCC(=O)OC1=C(C2=CC=CC=C2C(=C1)S(=O)(=O)O)N
InChI
InChI=1S/C26H39NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-25(28)32-23-20-24(33(29,30)31)21-17-15-16-18-22(21)26(23)27/h15-18,20H,2-14,19,27H2,1H3,(H,29,30,31)
InChIKey
HHQRZBQAXAZSAF-UHFFFAOYSA-N
Compound name
4-amino-3-hexadecanoyloxynaphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

477.25488 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.26216 218.4
[M+Na]+ 500.24410 220.7
[M-H]- 476.24760 218.6
[M+NH4]+ 495.28870 226.4
[M+K]+ 516.21804 214.6
[M+H-H2O]+ 460.25214 209.8
[M+HCOO]- 522.25308 229.4
[M+CH3COO]- 536.26873 237.2
[M+Na-2H]- 498.22955 216.2
[M]+ 477.25433 226.4
[M]- 477.25543 226.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.