CID 47602

3479-47-8

Structural Information

Molecular Formula
C19H19NO6
SMILES
C1=CC=C(C=C1)COC(=O)C[C@@H](C(=O)O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C19H19NO6/c21-17(25-12-14-7-3-1-4-8-14)11-16(18(22)23)20-19(24)26-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,24)(H,22,23)/t16-/m0/s1
InChIKey
VUKCNAATVIWRTF-INIZCTEOSA-N
Compound name
(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

195
Patents

357.12125 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.128526 182.6
[M+Na]+ 380.110468 184.8
[M-H]- 356.113974 186.8
[M+NH4]+ 375.155073 192.9
[M+K]+ 396.084408 183.2
[M+H-H2O]+ 340.118510 173.5
[M+HCOO]- 402.119451 202.6
[M+CH3COO]- 416.135101 211.2
[M+Na-2H]- 378.095916 183.4
[M]+ 357.12070142 184.5
[M]- 357.12179858 184.5
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

patents stripe