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 276.8
[M+Na]+ 869.04348 293.6
[M-H]- 845.04698 281.9
[M+NH4]+ 864.08808 285.1
[M+K]+ 885.01742 281.6
[M+H-H2O]+ 829.05152 263.2
[M+HCOO]- 891.05246 285.6
[M+CH3COO]- 905.06811 287.9
[M+Na-2H]- 867.02893 294.9
[M]+ 846.05371 323.1
[M]- 846.05481 323.1
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.