CID 173939

63543-86-2

Structural Information

Molecular Formula
C35H28N6O12S3
SMILES
CC(=O)C(C(=O)NC1=CC=CC=C1OC)N=NC2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)N4N=C5C=C(C6=CC=CC=C6C5=N4)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C35H28N6O12S3/c1-20(42)33(35(43)36-27-9-5-6-10-29(27)53-2)38-37-23-15-13-21(30(17-23)54(44,45)46)11-12-22-14-16-24(18-31(22)55(47,48)49)41-39-28-19-32(56(50,51)52)25-7-3-4-8-26(25)34(28)40-41/h3-19,33H,1-2H3,(H,36,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)
InChIKey
JRGZVBRCWLTRKC-UHFFFAOYSA-N
Compound name
2-[4-[2-[4-[[1-(2-methoxyanilino)-1,3-dioxobutan-2-yl]diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

820.0927 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.09998 251.6
[M+Na]+ 843.08192 265.0
[M-H]- 819.08542 254.0
[M+NH4]+ 838.12652 257.7
[M+K]+ 859.05586 249.7
[M+H-H2O]+ 803.08996 235.2
[M+HCOO]- 865.09090 258.8
[M+CH3COO]- 879.10655 262.0
[M+Na-2H]- 841.06737 264.3
[M]+ 820.09215 292.2
[M]- 820.09325 292.2
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.