CID 670406

(r)-3-(p-benzyloxyphenyl)-beta-alanine

Structural Information

Molecular Formula
C16H17NO3
SMILES
C1=CC=C(C=C1)COC2=CC=C(C=C2)[C@@H](CC(=O)O)N
InChI
InChI=1S/C16H17NO3/c17-15(10-16(18)19)13-6-8-14(9-7-13)20-11-12-4-2-1-3-5-12/h1-9,15H,10-11,17H2,(H,18,19)/t15-/m1/s1
InChIKey
VODMAXQPPKRFPS-OAHLLOKOSA-N
Compound name
(3R)-3-amino-3-(4-phenylmethoxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

271.12085 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.12813 162.8
[M+Na]+ 294.11007 167.6
[M-H]- 270.11357 167.3
[M+NH4]+ 289.15467 177.1
[M+K]+ 310.08401 164.1
[M+H-H2O]+ 254.11811 154.8
[M+HCOO]- 316.11905 184.2
[M+CH3COO]- 330.13470 198.1
[M+Na-2H]- 292.09552 165.5
[M]+ 271.12030 161.7
[M]- 271.12140 161.7
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

patents stripe