CID 172334

68966-85-8

Structural Information

Molecular Formula
C28H24N4O11S4
SMILES
CC1=C(C2=C(C=C1)N=C(S2)C3=C(C=C(C=C3)N=NC(C(C)O)C(=O)NC4=CC=C(C5=CC=CC=C54)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C28H24N4O11S4/c1-14-7-10-21-25(26(14)47(41,42)43)44-28(30-21)19-9-8-16(13-23(19)46(38,39)40)31-32-24(15(2)33)27(34)29-20-11-12-22(45(35,36)37)18-6-4-3-5-17(18)20/h3-13,15,24,33H,1-2H3,(H,29,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)
InChIKey
KKSKOGCQSCEQNZ-UHFFFAOYSA-N
Compound name
2-[4-[[3-hydroxy-1-oxo-1-[(4-sulfonaphthalen-1-yl)amino]butan-2-yl]diazenyl]-2-sulfophenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

720.0325 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.03978 241.4
[M+Na]+ 743.02172 249.3
[M+NH4]+ 738.06632 245.7
[M+K]+ 758.99566 246.3
[M-H]- 719.02522 240.0
[M+Na-2H]- 741.00717 263.5
[M]+ 720.03195 243.9
[M]- 720.03305 243.9
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.