CID 80888

Diazo scarlet 2bl

Structural Information

Molecular Formula
C33H26N8O9S2
SMILES
C1=CC(=CC(=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC=CC(=C6)N)S(=O)(=O)O)S(=O)(=O)O)N
InChI
InChI=1S/C33H26N8O9S2/c34-19-3-1-5-23(15-19)38-40-29-27(51(45,46)47)13-17-11-21(7-9-25(17)31(29)42)36-33(44)37-22-8-10-26-18(12-22)14-28(52(48,49)50)30(32(26)43)41-39-24-6-2-4-20(35)16-24/h1-16,42-43H,34-35H2,(H2,36,37,44)(H,45,46,47)(H,48,49,50)
InChIKey
PBUWOKNWPFTLNR-UHFFFAOYSA-N
Compound name
3-[(3-aminophenyl)diazenyl]-7-[[6-[(3-aminophenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoylamino]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

742.1264 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.13368 251.9
[M+Na]+ 765.11562 258.6
[M+NH4]+ 760.16022 257.2
[M+K]+ 781.08956 254.7
[M-H]- 741.11912 251.7
[M+Na-2H]- 763.10107 275.5
[M]+ 742.12585 255.6
[M]- 742.12695 255.6
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