CID 3154267

799258-14-3

Structural Information

Molecular Formula
C20H22N2O6
SMILES
COC1=C(C=C(C=C1)C2=NN(C(C2)C3=CC=CO3)C(=O)CCCC(=O)O)OC
InChI
InChI=1S/C20H22N2O6/c1-26-17-9-8-13(11-18(17)27-2)14-12-15(16-5-4-10-28-16)22(21-14)19(23)6-3-7-20(24)25/h4-5,8-11,15H,3,6-7,12H2,1-2H3,(H,24,25)
InChIKey
OQMRCSQVEQEXHL-UHFFFAOYSA-N
Compound name
5-[5-(3,4-dimethoxyphenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.1478 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.15508 190.2
[M+Na]+ 409.13702 200.1
[M+NH4]+ 404.18162 193.9
[M+K]+ 425.11096 200.5
[M-H]- 385.14052 192.5
[M+Na-2H]- 407.12247 193.5
[M]+ 386.14725 191.8
[M]- 386.14835 191.8
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.