CID 25017087

(2r,4s)-4-amino-5-(biphenyl-4-yl)-2-methylpentanoic acid ethyl ester hydrochloride

Structural Information

Molecular Formula
C20H25NO2
SMILES
CCOC(=O)[C@H](C)C[C@@H](CC1=CC=C(C=C1)C2=CC=CC=C2)N
InChI
InChI=1S/C20H25NO2/c1-3-23-20(22)15(2)13-19(21)14-16-9-11-18(12-10-16)17-7-5-4-6-8-17/h4-12,15,19H,3,13-14,21H2,1-2H3/t15-,19+/m1/s1
InChIKey
OKDSPZRSANXDRL-BEFAXECRSA-N
Compound name
ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

159
Patents

311.18854 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.19582 178.5
[M+Na]+ 334.17776 181.9
[M-H]- 310.18126 183.7
[M+NH4]+ 329.22236 192.0
[M+K]+ 350.15170 178.3
[M+H-H2O]+ 294.18580 169.9
[M+HCOO]- 356.18674 198.8
[M+CH3COO]- 370.20239 210.6
[M+Na-2H]- 332.16321 178.2
[M]+ 311.18799 178.5
[M]- 311.18909 178.5
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