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

669
Patents

313.1678 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.175076 176.4
[M+Na]+ 336.157018 179.6
[M-H]- 312.160524 180.9
[M+NH4]+ 331.201623 189.3
[M+K]+ 352.130958 176.5
[M+H-H2O]+ 296.165060 168.0
[M+HCOO]- 358.166001 196.4
[M+CH3COO]- 372.181651 207.8
[M+Na-2H]- 334.142466 177.3
[M]+ 313.16725142 176.6
[M]- 313.16834858 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