CID 6999558

34805-17-9

Structural Information

Molecular Formula
C17H19NO3
SMILES
COC(=O)[C@H](CC1=CC=C(C=C1)OCC2=CC=CC=C2)N
InChI
InChI=1S/C17H19NO3/c1-20-17(19)16(18)11-13-7-9-15(10-8-13)21-12-14-5-3-2-4-6-14/h2-10,16H,11-12,18H2,1H3/t16-/m0/s1
InChIKey
IUXVIPGPIFGSEU-INIZCTEOSA-N
Compound name
methyl (2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

236
Patents

285.1365 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.14378 167.6
[M+Na]+ 308.12572 172.5
[M-H]- 284.12922 173.3
[M+NH4]+ 303.17032 182.2
[M+K]+ 324.09966 169.7
[M+H-H2O]+ 268.13376 159.2
[M+HCOO]- 330.13470 190.2
[M+CH3COO]- 344.15035 202.8
[M+Na-2H]- 306.11117 170.2
[M]+ 285.13595 168.6
[M]- 285.13705 168.6
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