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
2
Annotation Hits

0
References

31
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 252.9
[M+Na]+ 709.08812 256.4
[M-H]- 685.09162 257.9
[M+NH4]+ 704.13272 248.0
[M+K]+ 725.06206 251.6
[M+H-H2O]+ 669.09616 246.9
[M+HCOO]- 731.09710 254.5
[M+CH3COO]- 745.11275 258.3
[M+Na-2H]- 707.07357 249.6
[M]+ 686.09835 260.8
[M]- 686.09945 260.8
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.