CID 56841158

125301-99-7

Structural Information

Molecular Formula
C29H26N4O12S2
SMILES
CCOC(=O)C1=C(C(=O)N(N1)C2=CC=C(C=C2)S(=O)(=O)O)/C=C\C=C\C=C\3/C(=NN(C3=O)C4=CC=C(C=C4)S(=O)(=O)O)C(=O)OCC
InChI
InChI=1S/C29H26N4O12S2/c1-3-44-28(36)24-22(26(34)32(30-24)18-10-14-20(15-11-18)46(38,39)40)8-6-5-7-9-23-25(29(37)45-4-2)31-33(27(23)35)19-12-16-21(17-13-19)47(41,42)43/h5-17,30H,3-4H2,1-2H3,(H,38,39,40)(H,41,42,43)/b7-5+,8-6-,23-9+
InChIKey
HAGXKVYVBDOSFG-DWTGTVLWSA-N
Compound name
4-[5-ethoxycarbonyl-4-[(1Z,3E,5E)-5-[3-ethoxycarbonyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

686.0989 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.10618 251.0
[M+Na]+ 709.08812 256.2
[M+NH4]+ 704.13272 246.7
[M+K]+ 725.06206 240.0
[M-H]- 685.09162 247.2
[M+Na-2H]- 707.07357 249.5
[M]+ 686.09835 250.5
[M]- 686.09945 250.5
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.