CID 16077467

Chembl316617

Structural Information

Molecular Formula
C38H48O6S2
SMILES
CCCCCCCCCCCCCCCCC=C(C1=CC=CC2=C1C=CC(=C2)S(=O)(=O)O)C3=CC=CC4=C3C=CC(=C4)S(=O)(=O)O
InChI
InChI=1S/C38H48O6S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-38(36-22-17-19-30-28-32(45(39,40)41)24-26-34(30)36)37-23-18-20-31-29-33(46(42,43)44)25-27-35(31)37/h17-29H,2-16H2,1H3,(H,39,40,41)(H,42,43,44)
InChIKey
KAOBOHNEPFBNDV-UHFFFAOYSA-N
Compound name
5-[1-(6-sulfonaphthalen-1-yl)octadec-1-enyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

664.28925 Da
Monoisotopic Mass

12.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.29653 261.8
[M+Na]+ 687.27847 262.6
[M-H]- 663.28197 263.3
[M+NH4]+ 682.32307 262.1
[M+K]+ 703.25241 253.5
[M+H-H2O]+ 647.28651 251.5
[M+HCOO]- 709.28745 263.2
[M+CH3COO]- 723.30310 263.7
[M+Na-2H]- 685.26392 262.3
[M]+ 664.28870 271.1
[M]- 664.28980 271.1
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.