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
1
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]+ 810.08398 273.5
[M+Na]+ 832.06592 287.9
[M-H]- 808.06942 277.8
[M+NH4]+ 827.11052 280.7
[M+K]+ 848.03986 274.4
[M+H-H2O]+ 792.07396 260.0
[M+HCOO]- 854.07490 281.5
[M+CH3COO]- 868.09055 284.1
[M+Na-2H]- 830.05137 297.6
[M]+ 809.07615 314.7
[M]- 809.07725 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.