CID 477584

Chembl304716

Structural Information

Molecular Formula
C32H22O18S6
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)S(=O)(=O)OC3=C(C=C4C=C(C=CC4=C3)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)OC5=C(C=C6C=C(C=CC6=C5)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C32H22O18S6/c33-51(34,35)27-11-5-21-15-29(31(53(39,40)41)17-23(21)13-27)49-55(45,46)25-7-1-19(2-8-25)20-3-9-26(10-4-20)56(47,48)50-30-16-22-6-12-28(52(36,37)38)14-24(22)18-32(30)54(42,43)44/h1-18H,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)
InChIKey
ZDOIATVUMYZQSC-UHFFFAOYSA-N
Compound name
3-[4-[4-(3,6-disulfonaphthalen-2-yl)oxysulfonylphenyl]phenyl]sulfonyloxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

885.913 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 886.92028 237.5
[M+Na]+ 908.90222 254.3
[M-H]- 884.90572 244.1
[M+NH4]+ 903.94682 245.5
[M+K]+ 924.87616 236.6
[M+H-H2O]+ 868.91026 229.0
[M+HCOO]- 930.91120 247.2
[M+CH3COO]- 944.92685 250.3
[M+Na-2H]- 906.88767 252.4
[M]+ 885.91245 272.8
[M]- 885.91355 272.8
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.