CID 81170

C.i. direct blue 98

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
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 282.3
[M+Na]+ 880.06592 297.4
[M-H]- 856.06942 287.4
[M+NH4]+ 875.11052 289.9
[M+K]+ 896.03986 284.0
[M+H-H2O]+ 840.07396 267.5
[M+HCOO]- 902.07490 290.4
[M+CH3COO]- 916.09055 292.8
[M+Na-2H]- 878.05137 306.1
[M]+ 857.07615 326.2
[M]- 857.07725 326.2
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.