CID 455639

Chembl311950

Structural Information

Molecular Formula
C26H39NO5S
SMILES
CCCCCCCCCCCCCCCC(=O)NC1=C(C=C(C2=CC=CC=C21)S(=O)(=O)O)O
InChI
InChI=1S/C26H39NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-25(29)27-26-22-18-16-15-17-21(22)24(20-23(26)28)33(30,31)32/h15-18,20,28H,2-14,19H2,1H3,(H,27,29)(H,30,31,32)
InChIKey
OGFFKJWMVZFYCI-UHFFFAOYSA-N
Compound name
4-(hexadecanoylamino)-3-hydroxynaphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

477.25488 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.26216 217.3
[M+Na]+ 500.24410 219.1
[M-H]- 476.24760 216.6
[M+NH4]+ 495.28870 224.8
[M+K]+ 516.21804 212.6
[M+H-H2O]+ 460.25214 208.9
[M+HCOO]- 522.25308 227.4
[M+CH3COO]- 536.26873 235.5
[M+Na-2H]- 498.22955 215.8
[M]+ 477.25433 224.5
[M]- 477.25543 224.5
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.