CID 5486798

Brl 26830a

Structural Information

Molecular Formula
C19H23NO3
SMILES
C[C@@H](CC1=CC=C(C=C1)C(=O)OC)NC[C@H](C2=CC=CC=C2)O
InChI
InChI=1S/C19H23NO3/c1-14(20-13-18(21)16-6-4-3-5-7-16)12-15-8-10-17(11-9-15)19(22)23-2/h3-11,14,18,20-21H,12-13H2,1-2H3/t14-,18+/m0/s1
InChIKey
HGAQACVANZGWKA-KBXCAEBGSA-N
Compound name
methyl 4-[(2S)-2-[[(2S)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

40
References

560
Patents

313.1678 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.17508 176.6
[M+Na]+ 336.15702 187.7
[M+NH4]+ 331.20162 183.2
[M+K]+ 352.13096 181.5
[M-H]- 312.16052 180.0
[M+Na-2H]- 334.14247 183.3
[M]+ 313.16725 178.9
[M]- 313.16835 178.9
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