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 218.2
[M+Na]+ 869.00172 230.4
[M-H]- 845.00522 219.8
[M+NH4]+ 864.04632 222.9
[M+K]+ 884.97566 215.7
[M+H-H2O]+ 829.00976 205.7
[M+HCOO]- 891.01070 224.9
[M+CH3COO]- 905.02635 228.8
[M+Na-2H]- 866.98717 222.8
[M]+ 846.01195 241.1
[M]- 846.01305 241.1
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.