CID 102969

Einecs 221-980-8

Structural Information

Molecular Formula
C13H18N2O4
SMILES
C1=CC=C(C=C1)COC(=O)NCCCC(C(=O)O)N
InChI
InChI=1S/C13H18N2O4/c14-11(12(16)17)7-4-8-15-13(18)19-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9,14H2,(H,15,18)(H,16,17)
InChIKey
VULSXQYFUHKBAN-UHFFFAOYSA-N
Compound name
2-amino-5-(phenylmethoxycarbonylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

115
Patents

266.12665 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.13393 162.2
[M+Na]+ 289.11587 168.9
[M+NH4]+ 284.16047 166.8
[M+K]+ 305.08981 165.7
[M-H]- 265.11937 161.9
[M+Na-2H]- 287.10132 164.9
[M]+ 266.12610 162.4
[M]- 266.12720 162.4
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