CID 408099

Direct red 75 tetrasodium salt

Structural Information

Molecular Formula
C33H26N8O15S4
SMILES
C1=CC(=C(C2=C(C=C(C=C21)S(=O)(=O)O)O)N=NC3=C(C=C(C=C3)NC(=O)NC4=CC(=C(C=C4)N=NC5=C(C=CC6=CC(=CC(=C65)O)S(=O)(=O)O)N)S(=O)(=O)O)S(=O)(=O)O)N
InChI
InChI=1S/C33H26N8O15S4/c34-21-5-1-15-9-19(57(45,46)47)13-25(42)29(15)31(21)40-38-23-7-3-17(11-27(23)59(51,52)53)36-33(44)37-18-4-8-24(28(12-18)60(54,55)56)39-41-32-22(35)6-2-16-10-20(58(48,49)50)14-26(43)30(16)32/h1-14,42-43H,34-35H2,(H2,36,37,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)
InChIKey
PGWPNHMAKPHTMA-UHFFFAOYSA-N
Compound name
6-amino-5-[[4-[[4-[(2-amino-8-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-3-sulfophenyl]carbamoylamino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

250
Patents

902.04004 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 903.04732 258.0
[M+Na]+ 925.02926 266.2
[M+NH4]+ 920.07386 264.3
[M+K]+ 941.00320 263.2
[M-H]- 901.03276 259.1
[M+Na-2H]- 923.01471 286.2
[M]+ 902.03949 262.8
[M]- 902.04059 262.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe