CID 511366

Chembl323981

Structural Information

Molecular Formula
C25H24BrNO3
SMILES
CC1=CC(=C(C=C1)C(=O)N(CC2=CC(=CC=C2)Br)[C@@H](CC3=CC=CC=C3)C(=O)O)C
InChI
InChI=1S/C25H24BrNO3/c1-17-11-12-22(18(2)13-17)24(28)27(16-20-9-6-10-21(26)14-20)23(25(29)30)15-19-7-4-3-5-8-19/h3-14,23H,15-16H2,1-2H3,(H,29,30)/t23-/m0/s1
InChIKey
NYCMUFDITDOGCI-QHCPKHFHSA-N
Compound name
(2S)-2-[(3-bromophenyl)methyl-(2,4-dimethylbenzoyl)amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

465.09396 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.10124 206.2
[M+Na]+ 488.08318 212.1
[M-H]- 464.08668 217.0
[M+NH4]+ 483.12778 217.0
[M+K]+ 504.05712 200.7
[M+H-H2O]+ 448.09122 202.3
[M+HCOO]- 510.09216 223.2
[M+CH3COO]- 524.10781 233.3
[M+Na-2H]- 486.06863 205.1
[M]+ 465.09341 225.2
[M]- 465.09451 225.2
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