CID 82168

Pontacyl carmine 2b

Structural Information

Molecular Formula
C19H17N3O9S2
SMILES
CC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=C2O)N=NC3=CC=CC=C3OC)S(=O)(=O)O
InChI
InChI=1S/C19H17N3O9S2/c1-10(23)20-14-9-12(32(25,26)27)7-11-8-16(33(28,29)30)18(19(24)17(11)14)22-21-13-5-3-4-6-15(13)31-2/h3-9,24H,1-2H3,(H,20,23)(H,25,26,27)(H,28,29,30)
InChIKey
GWWYFEYLWLUZFT-UHFFFAOYSA-N
Compound name
5-acetamido-4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

72
Patents

495.04062 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.04790 206.5
[M+Na]+ 518.02984 213.8
[M+NH4]+ 513.07444 208.4
[M+K]+ 534.00378 209.1
[M-H]- 494.03334 206.7
[M+Na-2H]- 516.01529 210.4
[M]+ 495.04007 208.0
[M]- 495.04117 208.0
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

patents stripe