CID 80380

Chromocitronine

Structural Information

Molecular Formula
C26H18N4O12S2
SMILES
C1=CC(=C(C=C1N=NC2=CC(=C(C=C2)O)C(=O)O)S(=O)(=O)O)C3=C(C=C(C=C3)N=NC4=CC(=C(C=C4)O)C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C26H18N4O12S2/c31-21-7-3-13(9-19(21)25(33)34)27-29-15-1-5-17(23(11-15)43(37,38)39)18-6-2-16(12-24(18)44(40,41)42)30-28-14-4-8-22(32)20(10-14)26(35)36/h1-12,31-32H,(H,33,34)(H,35,36)(H,37,38,39)(H,40,41,42)
InChIKey
YKTYNSMVHJIZEJ-UHFFFAOYSA-N
Compound name
5-[[4-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

61
Patents

642.03625 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.04353 230.1
[M+Na]+ 665.02547 235.8
[M+NH4]+ 660.07007 233.8
[M+K]+ 680.99941 233.4
[M-H]- 641.02897 227.4
[M+Na-2H]- 663.01092 254.3
[M]+ 642.03570 231.9
[M]- 642.03680 231.9
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

patents stripe