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
1
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]+ 620.09038 235.8
[M+Na]+ 642.07232 240.3
[M-H]- 618.07582 246.8
[M+NH4]+ 637.11692 235.9
[M+K]+ 658.04626 235.9
[M+H-H2O]+ 602.08036 224.1
[M+HCOO]- 664.08130 249.5
[M+CH3COO]- 678.09695 269.8
[M+Na-2H]- 640.05777 246.5
[M]+ 619.08255 239.9
[M]- 619.08365 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.