CID 2755985

195867-20-0

Structural Information

Molecular Formula
C16H23NO4
SMILES
CC(C)(C)OC(=O)N[C@H](CCC(=O)O)CC1=CC=CC=C1
InChI
InChI=1S/C16H23NO4/c1-16(2,3)21-15(20)17-13(9-10-14(18)19)11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,17,20)(H,18,19)/t13-/m1/s1
InChIKey
VPUKBWPBMROHJH-CYBMUJFWSA-N
Compound name
(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

293.16272 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.17000 171.1
[M+Na]+ 316.15194 174.3
[M-H]- 292.15544 172.5
[M+NH4]+ 311.19654 185.2
[M+K]+ 332.12588 172.9
[M+H-H2O]+ 276.15998 164.4
[M+HCOO]- 338.16092 189.6
[M+CH3COO]- 352.17657 202.1
[M+Na-2H]- 314.13739 172.6
[M]+ 293.16217 172.6
[M]- 293.16327 172.6
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