CID 3071078

87253-04-1

Structural Information

Molecular Formula
C16H25NO2
SMILES
CCCCCCCOC(=O)[C@H](CC1=CC=CC=C1)N
InChI
InChI=1S/C16H25NO2/c1-2-3-4-5-9-12-19-16(18)15(17)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13,17H2,1H3/t15-/m0/s1
InChIKey
KQOIERLTODZMLP-HNNXBMFYSA-N
Compound name
heptyl (2S)-2-amino-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

263.18854 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.19582 167.3
[M+Na]+ 286.17776 170.6
[M-H]- 262.18126 169.1
[M+NH4]+ 281.22236 183.1
[M+K]+ 302.15170 167.9
[M+H-H2O]+ 246.18580 159.8
[M+HCOO]- 308.18674 188.6
[M+CH3COO]- 322.20239 200.8
[M+Na-2H]- 284.16321 168.4
[M]+ 263.18799 168.8
[M]- 263.18909 168.8
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