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

23
Patents

373.1678 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.175076 191.8
[M+Na]+ 396.157018 195.9
[M-H]- 372.160524 199.2
[M+NH4]+ 391.201623 201.6
[M+K]+ 412.130958 190.6
[M+H-H2O]+ 356.165060 182.1
[M+HCOO]- 418.166001 210.7
[M+CH3COO]- 432.181651 220.7
[M+Na-2H]- 394.142466 190.2
[M]+ 373.16725142 190.2
[M]- 373.16834858 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

literature stripe

Patent stripe

patents stripe