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
2
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]+ 864.105876 287.9
[M+Na]+ 886.087818 301.5
[M-H]- 862.091324 292.5
[M+NH4]+ 881.132423 294.9
[M+K]+ 902.061758 288.9
[M+H-H2O]+ 846.095860 273.0
[M+HCOO]- 908.096801 295.3
[M+CH3COO]- 922.112451 297.5
[M+Na-2H]- 884.073266 315.3
[M]+ 863.09805142 330.9
[M]- 863.09914858 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.