CID 162434

40842-88-4

Structural Information

Molecular Formula
C28H22N4O11S4
SMILES
CC1=C(C2=C(C=C1)N=C(S2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC=C(C5=CC=CC=C54)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C28H22N4O11S4/c1-14-7-9-21-25(26(14)47(41,42)43)44-28(30-21)16-8-10-20(23(13-16)46(38,39)40)31-32-24(15(2)33)27(34)29-19-11-12-22(45(35,36)37)18-6-4-3-5-17(18)19/h3-13,24H,1-2H3,(H,29,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)
InChIKey
KUPOXTSGTQRQMB-UHFFFAOYSA-N
Compound name
2-[4-[[1,3-dioxo-1-[(4-sulfonaphthalen-1-yl)amino]butan-2-yl]diazenyl]-3-sulfophenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9
Patents

718.0168 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.02408 235.6
[M+Na]+ 741.00602 250.0
[M-H]- 717.00952 240.4
[M+NH4]+ 736.05062 243.0
[M+K]+ 756.97996 237.7
[M+H-H2O]+ 701.01406 248.2
[M+HCOO]- 763.01500 244.5
[M+CH3COO]- 777.03065 271.9
[M+Na-2H]- 738.99147 252.9
[M]+ 718.01625 277.6
[M]- 718.01735 277.6
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.