CID 129909859

1845753-81-2

Structural Information

Molecular Formula
C24H23NO3
SMILES
C[C@H](CC1=CC(=CC=C1)C2=C(C=CC(=C2)CC3=CC=CC=C3)C(=O)N)C(=O)O
InChI
InChI=1S/C24H23NO3/c1-16(24(27)28)12-18-8-5-9-20(14-18)22-15-19(10-11-21(22)23(25)26)13-17-6-3-2-4-7-17/h2-11,14-16H,12-13H2,1H3,(H2,25,26)(H,27,28)/t16-/m1/s1
InChIKey
PXRCDPVYRPKGGI-MRXNPFEDSA-N
Compound name
(2R)-3-[3-(5-benzyl-2-carbamoylphenyl)phenyl]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

22
Patents

373.1678 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.17508 191.8
[M+Na]+ 396.15702 195.9
[M-H]- 372.16052 199.2
[M+NH4]+ 391.20162 201.6
[M+K]+ 412.13096 190.6
[M+H-H2O]+ 356.16506 182.1
[M+HCOO]- 418.16600 210.7
[M+CH3COO]- 432.18165 220.7
[M+Na-2H]- 394.14247 190.2
[M]+ 373.16725 190.2
[M]- 373.16835 190.2
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.