CID 136679407

221354-37-6

Structural Information

Molecular Formula
C32H25N5O10S
SMILES
COC1=CC(=C(C=C1N=NC2=CC=C(C=C2)C(=O)O)OC)N=NC3=C(C=C4C=CC(=CC4=C3O)NC5=CC=C(C=C5)C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C32H25N5O10S/c1-46-26-16-25(27(47-2)15-24(26)35-34-21-10-5-18(6-11-21)32(41)42)36-37-29-28(48(43,44)45)13-19-7-12-22(14-23(19)30(29)38)33-20-8-3-17(4-9-20)31(39)40/h3-16,33,38H,1-2H3,(H,39,40)(H,41,42)(H,43,44,45)
InChIKey
UFRRZWRDZNWJSL-UHFFFAOYSA-N
Compound name
4-[[7-[[4-[(4-carboxyphenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

671.1322 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.13948 248.2
[M+Na]+ 694.12142 264.5
[M-H]- 670.12492 257.0
[M+NH4]+ 689.16602 260.0
[M+K]+ 710.09536 250.5
[M+H-H2O]+ 654.12946 234.5
[M+HCOO]- 716.13040 261.2
[M+CH3COO]- 730.14605 285.7
[M+Na-2H]- 692.10687 282.2
[M]+ 671.13165 291.0
[M]- 671.13275 291.0
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.