CID 3071072

Beta-alanine, 3-phenyl-, 6,6-dimethylheptyl ester, hydrochloride, dl-

Structural Information

Molecular Formula
C18H29NO2
SMILES
CC(C)(C)CCCCCOC(=O)CC(C1=CC=CC=C1)N
InChI
InChI=1S/C18H29NO2/c1-18(2,3)12-8-5-9-13-21-17(20)14-16(19)15-10-6-4-7-11-15/h4,6-7,10-11,16H,5,8-9,12-14,19H2,1-3H3
InChIKey
KGQDTBYZYYJSER-UHFFFAOYSA-N
Compound name
6,6-dimethylheptyl 3-amino-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.21982 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.227096 176.1
[M+Na]+ 314.209038 179.1
[M-H]- 290.212544 177.9
[M+NH4]+ 309.253643 191.0
[M+K]+ 330.182978 176.5
[M+H-H2O]+ 274.217080 169.0
[M+HCOO]- 336.218021 195.2
[M+CH3COO]- 350.233671 206.5
[M+Na-2H]- 312.194486 176.9
[M]+ 291.21927142 177.8
[M]- 291.22036858 177.8
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.