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 176.4
[M+Na]+ 336.15702 179.6
[M-H]- 312.16052 180.9
[M+NH4]+ 331.20162 189.3
[M+K]+ 352.13096 176.5
[M+H-H2O]+ 296.16506 168.0
[M+HCOO]- 358.16600 196.4
[M+CH3COO]- 372.18165 207.8
[M+Na-2H]- 334.14247 177.3
[M]+ 313.16725 176.6
[M]- 313.16835 176.6
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