CID 3071064

Dl-3-phenyl-beta-alanine isoheptyl ester hydrochloride

Structural Information

Molecular Formula
C16H25NO2
SMILES
CC(C)CCCCOC(=O)CC(C1=CC=CC=C1)N
InChI
InChI=1S/C16H25NO2/c1-13(2)8-6-7-11-19-16(18)12-15(17)14-9-4-3-5-10-14/h3-5,9-10,13,15H,6-8,11-12,17H2,1-2H3
InChIKey
UJVIEHPDAMTECZ-UHFFFAOYSA-N
Compound name
5-methylhexyl 3-amino-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.18854 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.19582 167.8
[M+Na]+ 286.17776 170.8
[M-H]- 262.18126 169.7
[M+NH4]+ 281.22236 183.6
[M+K]+ 302.15170 168.7
[M+H-H2O]+ 246.18580 160.4
[M+HCOO]- 308.18674 188.1
[M+CH3COO]- 322.20239 201.7
[M+Na-2H]- 284.16321 167.6
[M]+ 263.18799 168.6
[M]- 263.18909 168.6
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

No patent data available for this compound.