CID 408829

Ponceau s

Structural Information

Molecular Formula
C22H16N4O13S4
SMILES
C1=CC(=CC=C1N=NC2=CC(=C(C=C2)N=NC3=C4C=CC(=CC4=CC(=C3O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C22H16N4O13S4/c27-22-20(43(37,38)39)10-12-9-16(41(31,32)33)6-7-17(12)21(22)26-25-18-8-3-14(11-19(18)42(34,35)36)24-23-13-1-4-15(5-2-13)40(28,29)30/h1-11,27H,(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)
InChIKey
KMNTUASVUKNVJS-UHFFFAOYSA-N
Compound name
3-hydroxy-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

62
References

6872
Patents

671.95966 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.96694 226.5
[M+Na]+ 694.94888 233.1
[M+NH4]+ 689.99348 230.1
[M+K]+ 710.92282 231.0
[M-H]- 670.95238 224.0
[M+Na-2H]- 692.93433 251.2
[M]+ 671.95911 228.2
[M]- 671.96021 228.2
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