CID 75310

C.i. direct red 44

Structural Information

Molecular Formula
C32H22N4O8S2
SMILES
C1=CC2=C(C(=C1)S(=O)(=O)O)C(=C(C=C2)O)N=NC3=CC=C(C=C3)C4=CC=C(C=C4)N=NC5=C(C=CC6=C5C(=CC=C6)S(=O)(=O)O)O
InChI
InChI=1S/C32H22N4O8S2/c37-25-17-11-21-3-1-5-27(45(39,40)41)29(21)31(25)35-33-23-13-7-19(8-14-23)20-9-15-24(16-10-20)34-36-32-26(38)18-12-22-4-2-6-28(30(22)32)46(42,43)44/h1-18,37-38H,(H,39,40,41)(H,42,43,44)
InChIKey
WVLWRJCONHBLOT-UHFFFAOYSA-N
Compound name
7-hydroxy-8-[[4-[4-[(2-hydroxy-8-sulfonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

654.0879 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.09518 242.2
[M+Na]+ 677.07712 256.0
[M+NH4]+ 672.12172 246.1
[M+K]+ 693.05106 246.0
[M-H]- 653.08062 250.6
[M+Na-2H]- 675.06257 254.1
[M]+ 654.08735 247.4
[M]- 654.08845 247.4
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.