CID 6710071

N-octadecanoyl-l-phenylalanine

Structural Information

Molecular Formula
C27H45NO3
SMILES
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C27H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-18,20-21,25H,2-15,19,22-23H2,1H3,(H,28,29)(H,30,31)/t25-/m0/s1
InChIKey
PHZQULSGYVCYNC-VWLOTQADSA-N
Compound name
(2S)-2-(octadecanoylamino)-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

47
Patents

431.33994 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.347216 218.1
[M+Na]+ 454.329158 216.0
[M-H]- 430.332664 216.7
[M+NH4]+ 449.373763 226.1
[M+K]+ 470.303098 210.8
[M+H-H2O]+ 414.337200 208.6
[M+HCOO]- 476.338141 234.0
[M+CH3COO]- 490.353791 233.5
[M+Na-2H]- 452.314606 212.8
[M]+ 431.33939142 222.7
[M]- 431.34048858 222.7
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