CID 131266

130798-64-0

Structural Information

Molecular Formula
C32H24N2O18S6
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)S(=O)(=O)NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C=C4O)S(=O)(=O)O)S(=O)(=O)NC5=C6C(=CC(=C5)S(=O)(=O)O)C=C(C=C6O)S(=O)(=O)O
InChI
InChI=1S/C32H24N2O18S6/c35-29-15-25(57(47,48)49)11-19-9-23(55(41,42)43)13-27(31(19)29)33-53(37,38)21-5-1-17(2-6-21)18-3-7-22(8-4-18)54(39,40)34-28-14-24(56(44,45)46)10-20-12-26(58(50,51)52)16-30(36)32(20)28/h1-16,33-36H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)
InChIKey
GJQZBXKHRGDUPU-UHFFFAOYSA-N
Compound name
4-hydroxy-5-[[4-[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)sulfamoyl]phenyl]phenyl]sulfonylamino]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1
Patents

915.9348 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 916.94208 254.1
[M+Na]+ 938.92402 270.6
[M-H]- 914.92752 260.7
[M+NH4]+ 933.96862 262.2
[M+K]+ 954.89796 255.0
[M+H-H2O]+ 898.93206 245.6
[M+HCOO]- 960.93300 263.4
[M+CH3COO]- 974.94865 266.1
[M+Na-2H]- 936.90947 271.7
[M]+ 915.93425 291.9
[M]- 915.93535 291.9
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.