CID 3071082

87253-06-3

Structural Information

Molecular Formula
C18H29NO2
SMILES
CCCCCCCCOC(=O)C(CCC1=CC=CC=C1)N
InChI
InChI=1S/C18H29NO2/c1-2-3-4-5-6-10-15-21-18(20)17(19)14-13-16-11-8-7-9-12-16/h7-9,11-12,17H,2-6,10,13-15,19H2,1H3
InChIKey
RLVMJFBXWGBKLF-UHFFFAOYSA-N
Compound name
octyl 2-amino-4-phenylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.21982 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.227096 176.5
[M+Na]+ 314.209038 178.8
[M-H]- 290.212544 177.8
[M+NH4]+ 309.253643 191.1
[M+K]+ 330.182978 175.7
[M+H-H2O]+ 274.217080 168.5
[M+HCOO]- 336.218021 197.0
[M+CH3COO]- 350.233671 206.8
[M+Na-2H]- 312.194486 176.4
[M]+ 291.21927142 178.6
[M]- 291.22036858 178.6
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.