CID 3049860

5680-86-4

Structural Information

Molecular Formula
C20H21NO6
SMILES
C1=CC=C(C=C1)COC(=O)CC[C@@H](C(=O)O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C20H21NO6/c22-18(26-13-15-7-3-1-4-8-15)12-11-17(19(23)24)21-20(25)27-14-16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,21,25)(H,23,24)/t17-/m0/s1
InChIKey
TWIVXHQQTRSWGO-KRWDZBQOSA-N
Compound name
(2S)-5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

191
Patents

371.1369 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.14418 187.2
[M+Na]+ 394.12612 188.8
[M-H]- 370.12962 191.2
[M+NH4]+ 389.17072 196.8
[M+K]+ 410.10006 187.0
[M+H-H2O]+ 354.13416 177.8
[M+HCOO]- 416.13510 206.8
[M+CH3COO]- 430.15075 214.1
[M+Na-2H]- 392.11157 187.4
[M]+ 371.13635 189.3
[M]- 371.13745 189.3
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

patents stripe