CID 135853699

70632-08-5

Structural Information

Molecular Formula
C36H30N8O13S3
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=C(C=C(C=C6)O)N
InChI
InChI=1S/C36H30N8O13S3/c1-56-28-13-18(3-10-26(28)41-40-25-12-7-22(45)17-24(25)37)19-4-11-27(29(14-19)57-2)42-43-34-30(59(50,51)52)15-20-16-31(60(53,54)55)35(36(46)32(20)33(34)38)44-39-21-5-8-23(9-6-21)58(47,48)49/h3-17,45-46H,37-38H2,1-2H3,(H,47,48,49)(H,50,51,52)(H,53,54,55)
InChIKey
SPJZBDXJTMFALP-UHFFFAOYSA-N
Compound name
4-amino-3-[[4-[4-[(2-amino-4-hydroxyphenyl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxy-6-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

878.10944 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 879.11672 293.2
[M+Na]+ 901.09866 306.5
[M-H]- 877.10216 297.9
[M+NH4]+ 896.14326 300.3
[M+K]+ 917.07260 295.3
[M+H-H2O]+ 861.10670 278.5
[M+HCOO]- 923.10764 300.4
[M+CH3COO]- 937.12329 302.5
[M+Na-2H]- 899.08411 322.5
[M]+ 878.10889 336.9
[M]- 878.10999 336.9
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.