CID 135484870

Nsc648798

Structural Information

Molecular Formula
C32H22N10O12S2
SMILES
C1=CC=NC(=C1)N2C(=C(C(=N2)C(=O)O)N=NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)N=NC5=C(N(N=C5C(=O)O)C6=CC=CC=N6)O)S(=O)(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C32H22N10O12S2/c43-29-25(27(31(45)46)39-41(29)23-5-1-3-13-33-23)37-35-19-11-9-17(21(15-19)55(49,50)51)7-8-18-10-12-20(16-22(18)56(52,53)54)36-38-26-28(32(47)48)40-42(30(26)44)24-6-2-4-14-34-24/h1-16,43-44H,(H,45,46)(H,47,48)(H,49,50,51)(H,52,53,54)/b8-7+,37-35?,38-36?
InChIKey
ICFIMEYKMSQUAO-CXCJXHSFSA-N
Compound name
4-[[4-[(E)-2-[4-[(3-carboxy-5-hydroxy-1-pyridin-2-ylpyrazol-4-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-hydroxy-1-pyridin-2-ylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

802.086 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.09328 249.9
[M+Na]+ 825.07522 261.8
[M-H]- 801.07872 247.8
[M+NH4]+ 820.11982 253.9
[M+K]+ 841.04916 248.6
[M+H-H2O]+ 785.08326 230.4
[M+HCOO]- 847.08420 254.9
[M+CH3COO]- 861.09985 258.0
[M+Na-2H]- 823.06067 254.2
[M]+ 802.08545 284.4
[M]- 802.08655 284.4
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.