CID 135853526

Einecs 298-308-5

Structural Information

Molecular Formula
C35H25N9O8S2
SMILES
C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC=C(C=C4)C5=NC6=C(N5)C=CC(=C6)N=NC7=CC=C(C=C7)O)N)O
InChI
InChI=1S/C35H25N9O8S2/c36-31-30-20(17-29(54(50,51)52)33(34(30)46)44-40-21-4-2-1-3-5-21)16-28(53(47,48)49)32(31)43-41-22-8-6-19(7-9-22)35-37-26-15-12-24(18-27(26)38-35)42-39-23-10-13-25(45)14-11-23/h1-18,45-46H,36H2,(H,37,38)(H,47,48,49)(H,50,51,52)
InChIKey
YWFVUINYAWNXHH-UHFFFAOYSA-N
Compound name
4-amino-5-hydroxy-3-[[4-[5-[(4-hydroxyphenyl)diazenyl]-1H-benzimidazol-2-yl]phenyl]diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

763.1268 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.13408 257.5
[M+Na]+ 786.11602 265.2
[M+NH4]+ 781.16062 262.9
[M+K]+ 802.08996 261.3
[M-H]- 762.11952 257.7
[M+Na-2H]- 784.10147 276.5
[M]+ 763.12625 261.3
[M]- 763.12735 261.3
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.