CID 56652925

1104874-94-3

Structural Information

Molecular Formula
C16H23NO4
SMILES
CCCCCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)OC
InChI
InChI=1S/C16H23NO4/c1-3-4-5-6-15(19)17-14(16(20)21-2)11-12-7-9-13(18)10-8-12/h7-10,14,18H,3-6,11H2,1-2H3,(H,17,19)/t14-/m0/s1
InChIKey
GBTVWZMJUZJPBU-AWEZNQCLSA-N
Compound name
methyl (2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

293.16272 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.17000 171.0
[M+Na]+ 316.15194 179.2
[M+NH4]+ 311.19654 175.9
[M+K]+ 332.12588 174.8
[M-H]- 292.15544 170.6
[M+Na-2H]- 314.13739 173.6
[M]+ 293.16217 171.6
[M]- 293.16327 171.6
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

patents stripe