CID 461331

Schembl14066660

Structural Information

Molecular Formula
C24H22O4
SMILES
C1=CC(=CC=C1CCC(=O)O)C2=CC=C(C=C2)C3=CC=C(C=C3)CCC(=O)O
InChI
InChI=1S/C24H22O4/c25-23(26)15-5-17-1-7-19(8-2-17)21-11-13-22(14-12-21)20-9-3-18(4-10-20)6-16-24(27)28/h1-4,7-14H,5-6,15-16H2,(H,25,26)(H,27,28)
InChIKey
NFXLELIUILMNCK-UHFFFAOYSA-N
Compound name
3-[4-[4-[4-(2-carboxyethyl)phenyl]phenyl]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

374.1518 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.15908 190.6
[M+Na]+ 397.14102 195.3
[M-H]- 373.14452 197.1
[M+NH4]+ 392.18562 200.3
[M+K]+ 413.11496 189.5
[M+H-H2O]+ 357.14906 181.0
[M+HCOO]- 419.15000 208.8
[M+CH3COO]- 433.16565 215.0
[M+Na-2H]- 395.12647 190.3
[M]+ 374.15125 190.8
[M]- 374.15235 190.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe