CID 3544716

C.i. direct red 53

Structural Information

Molecular Formula
C28H21N5O8S2
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=C(C=C4C=C(C=CC4=C3O)N)S(=O)(=O)O)N=NC5=C(C=C(C=C5)O)S(=O)(=O)O
InChI
InChI=1S/C28H21N5O8S2/c29-19-5-11-23-18(13-19)14-26(43(39,40)41)27(28(23)35)33-31-21-8-3-17(4-9-21)16-1-6-20(7-2-16)30-32-24-12-10-22(34)15-25(24)42(36,37)38/h1-15,34-35H,29H2,(H,36,37,38)(H,39,40,41)
InChIKey
LBGIGKKBCWDMBD-UHFFFAOYSA-N
Compound name
7-amino-4-hydroxy-3-[[4-[4-[(4-hydroxy-2-sulfophenyl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

619.0831 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.090376 235.8
[M+Na]+ 642.072318 240.3
[M-H]- 618.075824 246.8
[M+NH4]+ 637.116923 235.9
[M+K]+ 658.046258 235.9
[M+H-H2O]+ 602.080360 224.1
[M+HCOO]- 664.081301 249.5
[M+CH3COO]- 678.096951 269.8
[M+Na-2H]- 640.057766 246.5
[M]+ 619.08255142 239.9
[M]- 619.08364858 239.9
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.