CID 136714745

C.i. direct blue 64

Structural Information

Molecular Formula
C32H24N6O11S3
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N)O)N=NC5=C(C6=C(C=CC(=C6C=C5)S(=O)(=O)O)N)O
InChI
InChI=1S/C32H24N6O11S3/c33-23-10-12-26(51(44,45)46)22-9-11-25(31(39)29(22)23)37-35-19-5-1-16(2-6-19)17-3-7-20(8-4-17)36-38-30-27(52(47,48)49)14-18-13-21(50(41,42)43)15-24(34)28(18)32(30)40/h1-15,39-40H,33-34H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)
InChIKey
STZWDPAECFYYSS-UHFFFAOYSA-N
Compound name
5-amino-3-[[4-[4-[(8-amino-1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

764.0665 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.073776 268.8
[M+Na]+ 787.055718 283.0
[M-H]- 763.059224 272.6
[M+NH4]+ 782.100323 276.1
[M+K]+ 803.029658 271.7
[M+H-H2O]+ 747.063760 254.7
[M+HCOO]- 809.064701 276.8
[M+CH3COO]- 823.080351 279.5
[M+Na-2H]- 785.041166 294.1
[M]+ 764.06595142 312.4
[M]- 764.06704858 312.4
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.