CID 84220469

5-[3-(3,5-dimethoxyphenyl)-5-(furan-2-yl)-4,5-dihydro-1h-pyrazol-1-yl]-5-oxopentanoic acid

Structural Information

Molecular Formula
C20H22N2O6
SMILES
COC1=CC(=CC(=C1)C2=NN(C(C2)C3=CC=CO3)C(=O)CCCC(=O)O)OC
InChI
InChI=1S/C20H22N2O6/c1-26-14-9-13(10-15(11-14)27-2)16-12-17(18-5-4-8-28-18)22(21-16)19(23)6-3-7-20(24)25/h4-5,8-11,17H,3,6-7,12H2,1-2H3,(H,24,25)
InChIKey
RCAWBYISRVBOJQ-UHFFFAOYSA-N
Compound name
5-[5-(3,5-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 188.9
[M+Na]+ 409.13702 195.0
[M-H]- 385.14052 196.1
[M+NH4]+ 404.18162 198.8
[M+K]+ 425.11096 193.5
[M+H-H2O]+ 369.14506 180.4
[M+HCOO]- 431.14600 207.1
[M+CH3COO]- 445.16165 215.9
[M+Na-2H]- 407.12247 185.5
[M]+ 386.14725 194.8
[M]- 386.14835 194.8
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.