CID 16077471

Chembl100072

Structural Information

Molecular Formula
C32H34O6S2
SMILES
C1CCCCC(CCCC1)C=C(C2=CC=CC3=C2C=CC(=C3)S(=O)(=O)O)C4=CC=CC5=C4C=CC(=C5)S(=O)(=O)O
InChI
InChI=1S/C32H34O6S2/c33-39(34,35)26-16-18-28-24(21-26)12-8-14-30(28)32(20-23-10-6-4-2-1-3-5-7-11-23)31-15-9-13-25-22-27(40(36,37)38)17-19-29(25)31/h8-9,12-23H,1-7,10-11H2,(H,33,34,35)(H,36,37,38)
InChIKey
PBRIRHCQBWBVCP-UHFFFAOYSA-N
Compound name
5-[2-cyclodecyl-1-(6-sulfonaphthalen-1-yl)ethenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

578.1797 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.18698 228.7
[M+Na]+ 601.16892 230.8
[M-H]- 577.17242 231.6
[M+NH4]+ 596.21352 229.5
[M+K]+ 617.14286 225.0
[M+H-H2O]+ 561.17696 223.7
[M+HCOO]- 623.17790 228.3
[M+CH3COO]- 637.19355 231.3
[M+Na-2H]- 599.15437 231.3
[M]+ 578.17915 224.7
[M]- 578.18025 224.7
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.