CID 454586

144790-77-2

Structural Information

Molecular Formula
C22H17NO14S5
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)S(=O)(=O)O)S(=O)(=O)NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C=C4S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C22H17NO14S5/c24-38(25,16-5-1-13(2-6-16)14-3-7-17(8-4-14)39(26,27)28)23-20-11-18(40(29,30)31)9-15-10-19(41(32,33)34)12-21(22(15)20)42(35,36)37/h1-12,23H,(H,26,27,28)(H,29,30,31)(H,32,33,34)(H,35,36,37)
InChIKey
AWVMSVMBQAYZPL-UHFFFAOYSA-N
Compound name
8-[[4-(4-sulfophenyl)phenyl]sulfonylamino]naphthalene-1,3,6-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

678.92523 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.93251 247.5
[M+Na]+ 701.91445 245.5
[M-H]- 677.91795 243.4
[M+NH4]+ 696.95905 241.2
[M+K]+ 717.88839 236.8
[M+H-H2O]+ 661.92249 239.4
[M+HCOO]- 723.92343 236.5
[M+CH3COO]- 737.93908 250.4
[M+Na-2H]- 699.89990 232.9
[M]+ 678.92468 244.5
[M]- 678.92578 244.5
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.