CID 136125597

Einecs 282-275-9

Structural Information

Molecular Formula
C36H26N6O11S4
SMILES
CC1=C(C2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N=NC4=CC(=C(C=C4)N=NC5=C(C=C6C=CC(=CC6=C5O)NC7=CC(=CC=C7)S(=O)(=O)O)S(=O)(=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C36H26N6O11S4/c1-19-5-13-29-34(35(19)57(51,52)53)54-36(38-29)20-6-9-22(10-7-20)39-40-25-12-14-28(30(43)18-25)41-42-32-31(56(48,49)50)15-21-8-11-24(17-27(21)33(32)44)37-23-3-2-4-26(16-23)55(45,46)47/h2-18,37,43-44H,1H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)
InChIKey
MOICEABUXSAWEL-UHFFFAOYSA-N
Compound name
2-[4-[[3-hydroxy-4-[[1-hydroxy-3-sulfo-7-(3-sulfoanilino)naphthalen-2-yl]diazenyl]phenyl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

846.05426 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 847.06154 265.8
[M+Na]+ 869.04348 273.9
[M+NH4]+ 864.08808 270.7
[M+K]+ 885.01742 271.0
[M-H]- 845.04698 265.8
[M+Na-2H]- 867.02893 288.2
[M]+ 846.05371 269.3
[M]- 846.05481 269.3
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.