CID 452862

Palnhnaph

Structural Information

Molecular Formula
C26H39NO8S2
SMILES
CCCCCCCCCCCCCCCC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C=C2O)S(=O)(=O)O
InChI
InChI=1S/C26H39NO8S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(29)27-23-18-21(36(30,31)32)16-20-17-22(37(33,34)35)19-24(28)26(20)23/h16-19,28H,2-15H2,1H3,(H,27,29)(H,30,31,32)(H,33,34,35)
InChIKey
MBSMDBVNMCKYRD-UHFFFAOYSA-N
Compound name
4-(hexadecanoylamino)-5-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

557.21173 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.21901 227.6
[M+Na]+ 580.20095 228.1
[M-H]- 556.20445 224.6
[M+NH4]+ 575.24555 230.7
[M+K]+ 596.17489 221.3
[M+H-H2O]+ 540.20899 219.7
[M+HCOO]- 602.20993 230.1
[M+CH3COO]- 616.22558 244.0
[M+Na-2H]- 578.18640 228.3
[M]+ 557.21118 236.1
[M]- 557.21228 236.1
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.