CID 163167

67923-89-1

Structural Information

Molecular Formula
C34H27N5O13S3
SMILES
COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N)O)OC)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)O)O
InChI
InChI=1S/C34H27N5O13S3/c1-51-27-12-17(7-9-24(27)36-38-26-16-29(54(45,46)47)21-5-3-4-6-22(21)33(26)40)18-8-10-25(28(13-18)52-2)37-39-32-30(55(48,49)50)14-19-11-20(53(42,43)44)15-23(35)31(19)34(32)41/h3-16,40-41H,35H2,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)
InChIKey
PZMDNIPXAMTXON-UHFFFAOYSA-N
Compound name
5-amino-4-hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

809.0767 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 810.083976 273.5
[M+Na]+ 832.065918 287.9
[M-H]- 808.069424 277.8
[M+NH4]+ 827.110523 280.7
[M+K]+ 848.039858 274.4
[M+H-H2O]+ 792.073960 260.0
[M+HCOO]- 854.074901 281.5
[M+CH3COO]- 868.090551 284.1
[M+Na-2H]- 830.051366 297.6
[M]+ 809.07615142 314.7
[M]- 809.07724858 314.7
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.