CID 477585

Chembl48127

Structural Information

Molecular Formula
C30H20O18S6
SMILES
C1=CC2=C(C=CC=C2S(=O)(=O)OC3=CC4=C(C=C(C=C4C=C3)S(=O)(=O)O)S(=O)(=O)O)C(=C1)S(=O)(=O)OC5=CC6=C(C=C(C=C6C=C5)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C30H20O18S6/c31-49(32,33)21-11-17-7-9-19(13-25(17)29(15-21)51(37,38)39)47-53(43,44)27-5-1-3-23-24(27)4-2-6-28(23)54(45,46)48-20-10-8-18-12-22(50(34,35)36)16-30(26(18)14-20)52(40,41)42/h1-16H,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)
InChIKey
MDTFZROWYWRGSY-UHFFFAOYSA-N
Compound name
7-[5-(6,8-disulfonaphthalen-2-yl)oxysulfonylnaphthalen-1-yl]sulfonyloxynaphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

859.8974 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 860.90468 234.8
[M+Na]+ 882.88662 251.0
[M-H]- 858.89012 240.6
[M+NH4]+ 877.93122 242.5
[M+K]+ 898.86056 234.1
[M+H-H2O]+ 842.89466 227.1
[M+HCOO]- 904.89560 244.2
[M+CH3COO]- 918.91125 247.4
[M+Na-2H]- 880.87207 248.9
[M]+ 859.89685 268.8
[M]- 859.89795 268.8
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.