CID 4141046

Direct blue 98

Structural Information

Molecular Formula
C38H27N5O13S3
SMILES
C1=CC=C(C=C1)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=C(C=C(C=C4)C5=CC(=C(C=C5)N=NC6=C(C=C7C=CC=C(C7=C6O)S(=O)(=O)O)S(=O)(=O)O)O)O)S(=O)(=O)O
InChI
InChI=1S/C38H27N5O13S3/c44-29-16-20(9-13-27(29)40-42-35-33(59(54,55)56)19-23-15-25(11-12-26(23)37(35)46)39-24-6-2-1-3-7-24)21-10-14-28(30(45)17-21)41-43-36-32(58(51,52)53)18-22-5-4-8-31(57(48,49)50)34(22)38(36)47/h1-19,39,44-47H,(H,48,49,50)(H,51,52,53)(H,54,55,56)
InChIKey
HKRMSBZMWUCAKS-UHFFFAOYSA-N
Compound name
7-[[4-[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-2-hydroxyphenyl]diazenyl]-8-hydroxynaphthalene-1,6-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

109
Patents

857.0767 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 858.08398 265.5
[M+Na]+ 880.06592 272.7
[M+NH4]+ 875.11052 270.4
[M+K]+ 896.03986 271.1
[M-H]- 856.06942 265.6
[M+Na-2H]- 878.05137 291.0
[M]+ 857.07615 269.0
[M]- 857.07725 269.0
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

patents stripe