CID 165361200

Dtxsid401341360

Structural Information

Molecular Formula
C38H28N6O13S3
SMILES
C1=CC=C(C=C1)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=C(C=C(C=C4)C5=CC(=C(C=C5)N=NC6=C(C7=C(C=C(C=C7C=C6S(=O)(=O)O)S(=O)(=O)O)N)O)O)O)S(=O)(=O)O
InChI
InChI=1S/C38H28N6O13S3/c39-27-18-25(58(49,50)51)13-22-17-33(60(55,56)57)36(38(48)34(22)27)44-42-29-11-7-20(15-31(29)46)19-6-10-28(30(45)14-19)41-43-35-32(59(52,53)54)16-21-12-24(8-9-26(21)37(35)47)40-23-4-2-1-3-5-23/h1-18,40,45-48H,39H2,(H,49,50,51)(H,52,53,54)(H,55,56,57)
InChIKey
QPNJBIWBUFHMQU-UHFFFAOYSA-N
Compound name
5-amino-3-[[4-[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-2-hydroxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

872.08765 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 873.09493 288.0
[M+Na]+ 895.07687 302.9
[M-H]- 871.08037 293.1
[M+NH4]+ 890.12147 295.6
[M+K]+ 911.05081 290.7
[M+H-H2O]+ 855.08491 273.3
[M+HCOO]- 917.08585 295.9
[M+CH3COO]- 931.10150 298.1
[M+Na-2H]- 893.06232 313.6
[M]+ 872.08710 332.8
[M]- 872.08820 332.8
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.