CID 165360382

160683-19-2

Structural Information

Molecular Formula
C29H26N4O18S4
SMILES
CCOC(=O)C1=C(C(=O)N(N1)C2=C(C=CC(=C2)S(=O)(=O)O)S(=O)(=O)O)/C=C/C=C/C=C\3/C(=NN(C3=O)C4=C(C=CC(=C4)S(=O)(=O)O)S(=O)(=O)O)C(=O)OCC
InChI
InChI=1S/C29H26N4O18S4/c1-3-50-28(36)24-18(26(34)32(30-24)20-14-16(52(38,39)40)10-12-22(20)54(44,45)46)8-6-5-7-9-19-25(29(37)51-4-2)31-33(27(19)35)21-15-17(53(41,42)43)11-13-23(21)55(47,48)49/h5-15,30H,3-4H2,1-2H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)/b7-5+,8-6+,19-9-
InChIKey
PMNRPBOQFVOEKI-VSOMHYOBSA-N
Compound name
2-[4-[(1E,3E,5Z)-5-[1-(2,5-disulfophenyl)-3-ethoxycarbonyl-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl]benzene-1,4-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

846.0125 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 847.01978 244.7
[M+Na]+ 869.00172 253.1
[M+NH4]+ 864.04632 249.0
[M+K]+ 884.97566 251.3
[M-H]- 845.00522 243.4
[M+Na-2H]- 866.98717 264.8
[M]+ 846.01195 247.2
[M]- 846.01305 247.2
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.