CID 34238

C.i. direct blue 218

Structural Information

Molecular Formula
C32H24N6O16S4
SMILES
C1=CC(=C(C=C1C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N)O)O)O)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)N)O
InChI
InChI=1S/C32H24N6O16S4/c33-19-11-17(55(43,44)45)5-15-9-25(57(49,50)51)29(31(41)27(15)19)37-35-21-3-1-13(7-23(21)39)14-2-4-22(24(40)8-14)36-38-30-26(58(52,53)54)10-16-6-18(56(46,47)48)12-20(34)28(16)32(30)42/h1-12,39-42H,33-34H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)
InChIKey
LPDRYPCBCLBTNR-UHFFFAOYSA-N
Compound name
5-amino-3-[[4-[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-2-hydroxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

78
Patents

876.0132 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 877.02048 253.9
[M+Na]+ 899.00242 261.7
[M+NH4]+ 894.04702 259.4
[M+K]+ 914.97636 260.0
[M-H]- 875.00592 254.2
[M+Na-2H]- 896.98787 281.6
[M]+ 876.01265 257.8
[M]- 876.01375 257.8
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