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 238.2
[M+Na]+ 743.02172 252.6
[M-H]- 719.02522 242.8
[M+NH4]+ 738.06632 245.6
[M+K]+ 758.99566 240.8
[M+H-H2O]+ 703.02976 225.3
[M+HCOO]- 765.03070 247.0
[M+CH3COO]- 779.04635 271.1
[M+Na-2H]- 741.00717 255.5
[M]+ 720.03195 280.1
[M]- 720.03305 280.1
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.