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 287.9
[M+Na]+ 886.08782 301.5
[M-H]- 862.09132 292.5
[M+NH4]+ 881.13242 294.9
[M+K]+ 902.06176 288.9
[M+H-H2O]+ 846.09586 273.0
[M+HCOO]- 908.09680 295.3
[M+CH3COO]- 922.11245 297.5
[M+Na-2H]- 884.07327 315.3
[M]+ 863.09805 330.9
[M]- 863.09915 330.9
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.