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
1
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]+ 612.15474 243.2
[M+Na]+ 634.13668 248.2
[M-H]- 610.14018 255.9
[M+NH4]+ 629.18128 243.9
[M+K]+ 650.11062 245.2
[M+H-H2O]+ 594.14472 230.4
[M+HCOO]- 656.14566 261.1
[M+CH3COO]- 670.16131 276.7
[M+Na-2H]- 632.12213 246.9
[M]+ 611.14691 247.8
[M]- 611.14801 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.