CID 176214

68092-52-4

Structural Information

Molecular Formula
C31H25N5O7S
SMILES
CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C=C4C=CC(=CC4=C3O)N)S(=O)(=O)O)C)N=NC5=CC(=C(C=C5)O)C(=O)O
InChI
InChI=1S/C31H25N5O7S/c1-16-11-18(4-8-25(16)34-33-22-7-10-27(37)24(15-22)31(39)40)19-5-9-26(17(2)12-19)35-36-29-28(44(41,42)43)13-20-3-6-21(32)14-23(20)30(29)38/h3-15,37-38H,32H2,1-2H3,(H,39,40)(H,41,42,43)
InChIKey
VXFXGDZPEZRMRR-UHFFFAOYSA-N
Compound name
5-[[4-[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

611.14746 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.154736 243.2
[M+Na]+ 634.136678 248.2
[M-H]- 610.140184 255.9
[M+NH4]+ 629.181283 243.9
[M+K]+ 650.110618 245.2
[M+H-H2O]+ 594.144720 230.4
[M+HCOO]- 656.145661 261.1
[M+CH3COO]- 670.161311 276.7
[M+Na-2H]- 632.122126 246.9
[M]+ 611.14691142 247.8
[M]- 611.14800858 247.8
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.