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

128
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 161.9
[M+Na]+ 289.11587 164.9
[M-H]- 265.11937 162.8
[M+NH4]+ 284.16047 176.1
[M+K]+ 305.08981 163.4
[M+H-H2O]+ 249.12391 154.3
[M+HCOO]- 311.12485 183.2
[M+CH3COO]- 325.14050 198.2
[M+Na-2H]- 287.10132 163.3
[M]+ 266.12610 160.9
[M]- 266.12720 160.9
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