CID 62479111

2-{[(benzyloxy)carbonyl]amino}-4-methoxybutanoic acid

Structural Information

Molecular Formula
C13H17NO5
SMILES
COCCC(C(=O)O)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C13H17NO5/c1-18-8-7-11(12(15)16)14-13(17)19-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,17)(H,15,16)
InChIKey
DBKHJKCXWQXWNY-UHFFFAOYSA-N
Compound name
4-methoxy-2-(phenylmethoxycarbonylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

267.1107 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.11798 160.6
[M+Na]+ 290.09992 164.4
[M-H]- 266.10342 162.1
[M+NH4]+ 285.14452 175.4
[M+K]+ 306.07386 163.7
[M+H-H2O]+ 250.10796 153.3
[M+HCOO]- 312.10890 181.8
[M+CH3COO]- 326.12455 195.6
[M+Na-2H]- 288.08537 162.8
[M]+ 267.11015 162.9
[M]- 267.11125 162.9
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