CID 455620

Chembl82443

Structural Information

Molecular Formula
C26H39NO7S2
SMILES
CCCCCCCCCCCCCCCC(=O)NC1=C2C(=C(C=C1)S(=O)(=O)O)C=CC=C2S(=O)(=O)O
InChI
InChI=1S/C26H39NO7S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-25(28)27-22-19-20-23(35(29,30)31)21-16-15-17-24(26(21)22)36(32,33)34/h15-17,19-20H,2-14,18H2,1H3,(H,27,28)(H,29,30,31)(H,32,33,34)
InChIKey
MUFHTXZKTCEFJW-UHFFFAOYSA-N
Compound name
4-(hexadecanoylamino)naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

541.2168 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.22408 226.5
[M+Na]+ 564.20602 227.3
[M-H]- 540.20952 224.7
[M+NH4]+ 559.25062 230.9
[M+K]+ 580.17996 220.3
[M+H-H2O]+ 524.21406 218.4
[M+HCOO]- 586.21500 230.4
[M+CH3COO]- 600.23065 242.5
[M+Na-2H]- 562.19147 227.3
[M]+ 541.21625 235.0
[M]- 541.21735 235.0
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.