CID 454575

144790-53-4

Structural Information

Molecular Formula
C26H20N2O16S4
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)S(=O)(=O)NC3=CC(=C(C(=C3)S(=O)(=O)O)O)C(=O)O)S(=O)(=O)NC4=CC(=C(C(=C4)S(=O)(=O)O)O)C(=O)O
InChI
InChI=1S/C26H20N2O16S4/c29-23-19(25(31)32)9-15(11-21(23)47(39,40)41)27-45(35,36)17-5-1-13(2-6-17)14-3-7-18(8-4-14)46(37,38)28-16-10-20(26(33)34)24(30)22(12-16)48(42,43)44/h1-12,27-30H,(H,31,32)(H,33,34)(H,39,40,41)(H,42,43,44)
InChIKey
LLVJOTOBECBOEE-UHFFFAOYSA-N
Compound name
5-[[4-[4-[(3-carboxy-4-hydroxy-5-sulfophenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-2-hydroxy-3-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

743.96954 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.97682 232.9
[M+Na]+ 766.95876 246.2
[M-H]- 742.96226 238.1
[M+NH4]+ 762.00336 239.6
[M+K]+ 782.93270 231.8
[M+H-H2O]+ 726.96680 220.2
[M+HCOO]- 788.96774 241.3
[M+CH3COO]- 802.98339 244.9
[M+Na-2H]- 764.94421 254.5
[M]+ 743.96899 267.1
[M]- 743.97009 267.1
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.