CID 3065031

Sc 2657

Structural Information

Molecular Formula
C19H20O5
SMILES
COC1=CC(=C(C=C1CC2=CC=CC=C2)C(=O)CCC(=O)O)OC
InChI
InChI=1S/C19H20O5/c1-23-17-12-18(24-2)15(16(20)8-9-19(21)22)11-14(17)10-13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3,(H,21,22)
InChIKey
UDUACPUPFFGOMC-UHFFFAOYSA-N
Compound name
4-(5-benzyl-2,4-dimethoxyphenyl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.13107 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.13835 175.7
[M+Na]+ 351.12029 181.9
[M-H]- 327.12379 181.0
[M+NH4]+ 346.16489 188.7
[M+K]+ 367.09423 179.1
[M+H-H2O]+ 311.12833 167.5
[M+HCOO]- 373.12927 196.2
[M+CH3COO]- 387.14492 208.4
[M+Na-2H]- 349.10574 176.3
[M]+ 328.13052 180.4
[M]- 328.13162 180.4
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

patents stripe