CID 455629

Chembl430447

Structural Information

Molecular Formula
C34H22O16S4
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)C(=O)OC3=C4C=CC(=CC4=CC(=C3)S(=O)(=O)O)S(=O)(=O)O)C(=O)OC5=C6C=CC(=CC6=CC(=C5)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C34H22O16S4/c35-33(49-31-17-27(53(43,44)45)15-23-13-25(51(37,38)39)9-11-29(23)31)21-5-1-19(2-6-21)20-3-7-22(8-4-20)34(36)50-32-18-28(54(46,47)48)16-24-14-26(52(40,41)42)10-12-30(24)32/h1-18H,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)
InChIKey
FMNBKUDRCXZAOF-UHFFFAOYSA-N
Compound name
4-[4-[4-(3,6-disulfonaphthalen-1-yl)oxycarbonylphenyl]benzoyl]oxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

813.97906 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 814.98634 240.9
[M+Na]+ 836.96828 256.3
[M-H]- 812.97178 247.3
[M+NH4]+ 832.01288 248.4
[M+K]+ 852.94222 238.3
[M+H-H2O]+ 796.97632 228.2
[M+HCOO]- 858.97726 250.1
[M+CH3COO]- 872.99291 273.9
[M+Na-2H]- 834.95373 257.8
[M]+ 813.97851 278.5
[M]- 813.97961 278.5
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.