CID 174267

82199-13-1

Structural Information

Molecular Formula
C29H23N3O17S5
SMILES
C1=CC=C(C=C1)C(=O)NC2=C3C(=C(C=C2)S(=O)(=O)O)C=C(C(=C3O)N=NC4=C(C5=C(C=C4)C=C(C=C5)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C29H23N3O17S5/c33-27-25-20(23(51(37,38)39)11-10-21(25)30-29(34)16-4-2-1-3-5-16)15-24(52(40,41)42)26(27)32-31-22-9-6-17-14-18(7-8-19(17)28(22)53(43,44)45)50(35,36)13-12-49-54(46,47)48/h1-11,14-15,33H,12-13H2,(H,30,34)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)
InChIKey
HSJBBWGHTCAERA-UHFFFAOYSA-N
Compound name
4-benzamido-5-hydroxy-6-[[1-sulfo-6-(2-sulfooxyethylsulfonyl)naphthalen-2-yl]diazenyl]naphthalene-1,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

844.9631 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 845.97038 247.2
[M+Na]+ 867.95232 254.8
[M+NH4]+ 862.99692 251.6
[M+K]+ 883.92626 253.5
[M-H]- 843.95582 246.5
[M+Na-2H]- 865.93777 273.7
[M]+ 844.96255 249.9
[M]- 844.96365 249.9
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.