CID 201646

6460-95-3

Structural Information

Molecular Formula
C19H19NO5
SMILES
C1=CC=C(C=C1)COC(=O)CC[C@@H](C(=O)O)NC(=O)C2=CC=CC=C2
InChI
InChI=1S/C19H19NO5/c21-17(25-13-14-7-3-1-4-8-14)12-11-16(19(23)24)20-18(22)15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,22)(H,23,24)/t16-/m0/s1
InChIKey
PMEFERULLAYXGE-INIZCTEOSA-N
Compound name
(2S)-2-benzamido-5-oxo-5-phenylmethoxypentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

341.1263 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.133576 180.0
[M+Na]+ 364.115518 182.3
[M-H]- 340.119024 184.2
[M+NH4]+ 359.160123 191.0
[M+K]+ 380.089458 179.9
[M+H-H2O]+ 324.123560 171.1
[M+HCOO]- 386.124501 199.8
[M+CH3COO]- 400.140151 209.7
[M+Na-2H]- 362.100966 180.6
[M]+ 341.12575142 180.5
[M]- 341.12684858 180.5
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