CID 135571050

68400-36-2

Structural Information

Molecular Formula
C36H28N8O10S2
SMILES
CC1=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=NC5=CC=C(C=C5)[N+](=O)[O-])N)O)C)N=NC6=CC=C(C=C6)O
InChI
InChI=1S/C36H28N8O10S2/c1-19-15-21(3-13-28(19)40-38-25-7-11-27(45)12-8-25)22-4-14-29(20(2)16-22)41-43-35-31(56(52,53)54)18-23-17-30(55(49,50)51)34(33(37)32(23)36(35)46)42-39-24-5-9-26(10-6-24)44(47)48/h3-18,45-46H,37H2,1-2H3,(H,49,50,51)(H,52,53,54)
InChIKey
VNZFMWKUROCPRU-UHFFFAOYSA-N
Compound name
5-amino-4-hydroxy-3-[[4-[4-[(4-hydroxyphenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

796.13696 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.14424 267.3
[M+Na]+ 819.12618 280.3
[M-H]- 795.12968 273.2
[M+NH4]+ 814.17078 275.8
[M+K]+ 835.10012 270.4
[M+H-H2O]+ 779.13422 253.1
[M+HCOO]- 841.13516 276.5
[M+CH3COO]- 855.15081 302.9
[M+Na-2H]- 817.11163 306.8
[M]+ 796.13641 324.2
[M]- 796.13751 324.2
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.