CID 119742

Einecs 248-715-9

Structural Information

Molecular Formula
C15H22N2O4
SMILES
COC(=O)C(CCCCNC(=O)OCC1=CC=CC=C1)N
InChI
InChI=1S/C15H22N2O4/c1-20-14(18)13(16)9-5-6-10-17-15(19)21-11-12-7-3-2-4-8-12/h2-4,7-8,13H,5-6,9-11,16H2,1H3,(H,17,19)
InChIKey
RQDDIHNPUSEQFX-UHFFFAOYSA-N
Compound name
methyl 2-amino-6-(phenylmethoxycarbonylamino)hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

294.15796 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.16524 171.1
[M+Na]+ 317.14718 173.8
[M-H]- 293.15068 173.1
[M+NH4]+ 312.19178 185.1
[M+K]+ 333.12112 172.7
[M+H-H2O]+ 277.15522 163.0
[M+HCOO]- 339.15616 193.4
[M+CH3COO]- 353.17181 205.9
[M+Na-2H]- 315.13263 172.0
[M]+ 294.15741 172.8
[M]- 294.15851 172.8
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