CID 135484917

3-[(e)-[4-[(e)-2-[4-[(e)-(4-carboxy-2,6-dihydroxy-3-pyridyl)azo]-2-sulfo-phenyl]vinyl]-3-sulfo-phenyl]azo]-2,6-dihydroxy-pyridine-4-carboxylic acid

Structural Information

Molecular Formula
C26H18N6O14S2
SMILES
C1=CC(=C(C=C1N=NC2=C(N=C(C=C2C(=O)O)O)O)S(=O)(=O)O)/C=C/C3=C(C=C(C=C3)N=NC4=C(N=C(C=C4C(=O)O)O)O)S(=O)(=O)O
InChI
InChI=1S/C26H18N6O14S2/c33-19-9-15(25(37)38)21(23(35)27-19)31-29-13-5-3-11(17(7-13)47(41,42)43)1-2-12-4-6-14(8-18(12)48(44,45)46)30-32-22-16(26(39)40)10-20(34)28-24(22)36/h1-10H,(H,37,38)(H,39,40)(H2,27,33,35)(H2,28,34,36)(H,41,42,43)(H,44,45,46)/b2-1+,31-29?,32-30?
InChIKey
BGLJKSKKYRGNIF-QJBXUYTKSA-N
Compound name
3-[[4-[(E)-2-[4-[(4-carboxy-2,6-dihydroxypyridin-3-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-2,6-dihydroxypyridine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

702.0322 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.03948 244.1
[M+Na]+ 725.02142 253.0
[M-H]- 701.02492 243.9
[M+NH4]+ 720.06602 247.9
[M+K]+ 740.99536 239.7
[M+H-H2O]+ 685.02946 227.5
[M+HCOO]- 747.03040 249.3
[M+CH3COO]- 761.04605 252.8
[M+Na-2H]- 723.00687 264.3
[M]+ 702.03165 273.7
[M]- 702.03275 273.7
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

No patent data available for this compound.