CID 2812764

Mls001181796

Structural Information

Molecular Formula
C19H21NO4
SMILES
C1=CC=C(C=C1)C(CC(=O)NCC(C2=CC=CC=C2)O)CC(=O)O
InChI
InChI=1S/C19H21NO4/c21-17(15-9-5-2-6-10-15)13-20-18(22)11-16(12-19(23)24)14-7-3-1-4-8-14/h1-10,16-17,21H,11-13H2,(H,20,22)(H,23,24)
InChIKey
QEVBFDMCNMNBMJ-UHFFFAOYSA-N
Compound name
5-[(2-hydroxy-2-phenylethyl)amino]-5-oxo-3-phenylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

327.14706 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.154336 178.3
[M+Na]+ 350.136278 179.9
[M-H]- 326.139784 181.0
[M+NH4]+ 345.180883 189.2
[M+K]+ 366.110218 176.6
[M+H-H2O]+ 310.144320 169.9
[M+HCOO]- 372.145261 196.1
[M+CH3COO]- 386.160911 206.6
[M+Na-2H]- 348.121726 178.3
[M]+ 327.14651142 176.3
[M]- 327.14760858 176.3
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

No patent data available for this compound.