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 168.1
[M+Na]+ 321.10972 174.3
[M-H]- 297.11322 172.4
[M+NH4]+ 316.15432 181.7
[M+K]+ 337.08366 170.7
[M+H-H2O]+ 281.11776 161.0
[M+HCOO]- 343.11870 186.3
[M+CH3COO]- 357.13435 201.9
[M+Na-2H]- 319.09517 167.5
[M]+ 298.11995 168.6
[M]- 298.12105 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