CID 39668

50439-07-1

Structural Information

Molecular Formula
C18H18O4
SMILES
CCC(C1=CC=CC=C1)C(=O)C2=CC(=C(C(=C2)C)O)C(=O)O
InChI
InChI=1S/C18H18O4/c1-3-14(12-7-5-4-6-8-12)17(20)13-9-11(2)16(19)15(10-13)18(21)22/h4-10,14,19H,3H2,1-2H3,(H,21,22)
InChIKey
GQUAGNLRQXBIPW-UHFFFAOYSA-N
Compound name
2-hydroxy-3-methyl-5-(2-phenylbutanoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.1205 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.12778 169.4
[M+Na]+ 321.10972 181.7
[M+NH4]+ 316.15432 175.4
[M+K]+ 337.08366 176.6
[M-H]- 297.11322 171.4
[M+Na-2H]- 319.09517 175.1
[M]+ 298.11995 171.5
[M]- 298.12105 171.5
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.