CID 39668

2-hydroxy-3-methyl-5-(2-phenylbutanoyl)benzoic acid

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]+ 299.127776 168.1
[M+Na]+ 321.109718 174.3
[M-H]- 297.113224 172.4
[M+NH4]+ 316.154323 181.7
[M+K]+ 337.083658 170.7
[M+H-H2O]+ 281.117760 161.0
[M+HCOO]- 343.118701 186.3
[M+CH3COO]- 357.134351 201.9
[M+Na-2H]- 319.095166 167.5
[M]+ 298.11995142 168.6
[M]- 298.12104858 168.6
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