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

1
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

literature stripe

Patent stripe

patents stripe