CID 135484863

Nsc642658

Structural Information

Molecular Formula
C28H20N4O14S2
SMILES
C1=CC(=C(C=C1N=NC2=C(C(=C(C=C2)O)C(=O)O)O)S(=O)(=O)O)/C=C/C3=C(C=C(C=C3)N=NC4=C(C(=C(C=C4)O)C(=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C28H20N4O14S2/c33-19-9-7-17(25(35)23(19)27(37)38)31-29-15-5-3-13(21(11-15)47(41,42)43)1-2-14-4-6-16(12-22(14)48(44,45)46)30-32-18-8-10-20(34)24(26(18)36)28(39)40/h1-12,33-36H,(H,37,38)(H,39,40)(H,41,42,43)(H,44,45,46)/b2-1+,31-29?,32-30?
InChIKey
UHIFGLUBQTXDRN-QJBXUYTKSA-N
Compound name
3-[[4-[(E)-2-[4-[(3-carboxy-2,4-dihydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-2,6-dihydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

700.04175 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.04903 247.2
[M+Na]+ 723.03097 257.2
[M-H]- 699.03447 250.3
[M+NH4]+ 718.07557 252.4
[M+K]+ 739.00491 245.7
[M+H-H2O]+ 683.03901 231.4
[M+HCOO]- 745.03995 253.8
[M+CH3COO]- 759.05560 257.2
[M+Na-2H]- 721.01642 273.1
[M]+ 700.04120 279.4
[M]- 700.04230 279.4
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.