CID 16077469

Chembl103483

Structural Information

Molecular Formula
C34H26O6S2
SMILES
C1=CC=C2C=C(C=CC2=C1)CCC=C(C3=CC=CC4=C3C=CC(=C4)S(=O)(=O)O)C5=CC=CC6=C5C=CC(=C6)S(=O)(=O)O
InChI
InChI=1S/C34H26O6S2/c35-41(36,37)28-16-18-30-26(21-28)9-4-12-32(30)34(11-3-6-23-14-15-24-7-1-2-8-25(24)20-23)33-13-5-10-27-22-29(42(38,39)40)17-19-31(27)33/h1-2,4-5,7-22H,3,6H2,(H,35,36,37)(H,38,39,40)
InChIKey
IIAHZDUMDJZBMU-UHFFFAOYSA-N
Compound name
5-[4-naphthalen-2-yl-1-(6-sulfonaphthalen-1-yl)but-1-enyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

594.11707 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.12435 237.7
[M+Na]+ 617.10629 243.6
[M-H]- 593.10979 245.0
[M+NH4]+ 612.15089 241.3
[M+K]+ 633.08023 236.2
[M+H-H2O]+ 577.11433 227.7
[M+HCOO]- 639.11527 241.5
[M+CH3COO]- 653.13092 242.1
[M+Na-2H]- 615.09174 245.1
[M]+ 594.11652 242.5
[M]- 594.11762 242.5
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.