CID 135853697

70632-07-4

Structural Information

Molecular Formula
C36H29N7O13S3
SMILES
COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C=C4C=C(C(=C(C4=C3N)O)N=NC5=CC=C(C=C5)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)OC)N=NC6=CC=C(C=C6)O
InChI
InChI=1S/C36H29N7O13S3/c1-55-28-15-19(3-13-26(28)40-38-22-5-9-24(44)10-6-22)20-4-14-27(29(16-20)56-2)41-42-34-30(58(49,50)51)17-21-18-31(59(52,53)54)35(36(45)32(21)33(34)37)43-39-23-7-11-25(12-8-23)57(46,47)48/h3-18,44-45H,37H2,1-2H3,(H,46,47,48)(H,49,50,51)(H,52,53,54)
InChIKey
JYZBATPQWTZDNV-UHFFFAOYSA-N
Compound name
4-amino-5-hydroxy-3-[[4-[4-[(4-hydroxyphenyl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-6-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

863.0986 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 864.10588 267.7
[M+Na]+ 886.08782 274.6
[M+NH4]+ 881.13242 272.8
[M+K]+ 902.06176 271.4
[M-H]- 862.09132 267.5
[M+Na-2H]- 884.07327 293.9
[M]+ 863.09805 271.3
[M]- 863.09915 271.3
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.