CID 135484859

Nsc640749

Structural Information

Molecular Formula
C22H16N8O10S2
SMILES
C1=CC(=C(C=C1N=NC2=C(N=CNC2=O)O)S(=O)(=O)O)/C=C/C3=C(C=C(C=C3)N=NC4=C(N=CNC4=O)O)S(=O)(=O)O
InChI
InChI=1S/C22H16N8O10S2/c31-19-17(20(32)24-9-23-19)29-27-13-5-3-11(15(7-13)41(35,36)37)1-2-12-4-6-14(8-16(12)42(38,39)40)28-30-18-21(33)25-10-26-22(18)34/h1-10H,(H,35,36,37)(H,38,39,40)(H2,23,24,31,32)(H2,25,26,33,34)/b2-1+,29-27?,30-28?
InChIKey
XFVSAAJXLPNNCX-CJEIWIIRSA-N
Compound name
5-[(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)diazenyl]-2-[(E)-2-[4-[(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

616.0431 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.05038 228.9
[M+Na]+ 639.03232 238.1
[M-H]- 615.03582 223.6
[M+NH4]+ 634.07692 231.2
[M+K]+ 655.00626 223.2
[M+H-H2O]+ 599.04036 211.3
[M+HCOO]- 661.04130 233.0
[M+CH3COO]- 675.05695 260.3
[M+Na-2H]- 637.01777 240.9
[M]+ 616.04255 255.3
[M]- 616.04365 255.3
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.