CID 368165

Nsc638583

Structural Information

Molecular Formula
C28H22N4O14S2
SMILES
C1=CC(=C(C=C1N=NC2=C(C=C(C=C2O)O)C(=O)O)S(=O)(=O)O)CCC3=C(C=C(C=C3)N=NC4=C(C=C(C=C4O)O)C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C28H22N4O14S2/c33-17-9-19(27(37)38)25(21(35)11-17)31-29-15-5-3-13(23(7-15)47(41,42)43)1-2-14-4-6-16(8-24(14)48(44,45)46)30-32-26-20(28(39)40)10-18(34)12-22(26)36/h3-12,33-36H,1-2H2,(H,37,38)(H,39,40)(H,41,42,43)(H,44,45,46)
InChIKey
JDIREYZBBPNADA-UHFFFAOYSA-N
Compound name
2-[[4-[2-[4-[(2-carboxy-4,6-dihydroxyphenyl)diazenyl]-2-sulfophenyl]ethyl]-3-sulfophenyl]diazenyl]-3,5-dihydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

702.0574 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.06468 248.9
[M+Na]+ 725.04662 259.0
[M-H]- 701.05012 252.0
[M+NH4]+ 720.09122 254.2
[M+K]+ 741.02056 247.5
[M+H-H2O]+ 685.05466 233.2
[M+HCOO]- 747.05560 255.5
[M+CH3COO]- 761.07125 258.9
[M+Na-2H]- 723.03207 274.9
[M]+ 702.05685 281.2
[M]- 702.05795 281.2
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.