CID 16077464

Chembl320867

Structural Information

Molecular Formula
C38H30O6S2
SMILES
C1CC2=C(C=CC(=C2)CCC=C(C3=CC=CC4=C3C=CC(=C4)S(=O)(=O)O)C5=CC=CC6=C5C=CC(=C6)S(=O)(=O)O)C7=CC=CC=C71
InChI
InChI=1S/C38H30O6S2/c39-45(40,41)30-17-20-34-27(23-30)8-4-12-36(34)38(37-13-5-9-28-24-31(46(42,43)44)18-21-35(28)37)11-3-6-25-14-19-33-29(22-25)16-15-26-7-1-2-10-32(26)33/h1-2,4-5,7-14,17-24H,3,6,15-16H2,(H,39,40,41)(H,42,43,44)
InChIKey
LIFCWGJECGJEHN-UHFFFAOYSA-N
Compound name
5-[4-(9,10-dihydrophenanthren-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

646.1484 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.15568 246.0
[M+Na]+ 669.13762 250.4
[M-H]- 645.14112 252.9
[M+NH4]+ 664.18222 248.0
[M+K]+ 685.11156 243.6
[M+H-H2O]+ 629.14566 235.2
[M+HCOO]- 691.14660 246.6
[M+CH3COO]- 705.16225 248.8
[M+Na-2H]- 667.12307 253.9
[M]+ 646.14785 249.6
[M]- 646.14895 249.6
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.