CID 455625

4-(palmitoylamino)-1-naphthalenesulfonic acid

Structural Information

Molecular Formula
C26H39NO4S
SMILES
CCCCCCCCCCCCCCCC(=O)NC1=CC=C(C2=CC=CC=C21)S(=O)(=O)O
InChI
InChI=1S/C26H39NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(28)27-24-20-21-25(32(29,30)31)23-18-16-15-17-22(23)24/h15-18,20-21H,2-14,19H2,1H3,(H,27,28)(H,29,30,31)
InChIKey
BVLFLWVSPFWKKS-UHFFFAOYSA-N
Compound name
4-(hexadecanoylamino)naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

461.25998 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.26726 215.1
[M+Na]+ 484.24920 217.0
[M-H]- 460.25270 215.7
[M+NH4]+ 479.29380 224.0
[M+K]+ 500.22314 210.4
[M+H-H2O]+ 444.25724 206.5
[M+HCOO]- 506.25818 226.7
[M+CH3COO]- 520.27383 234.3
[M+Na-2H]- 482.23465 214.3
[M]+ 461.25943 222.4
[M]- 461.26053 222.4
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.