CID 181534

N-palmitoyl phenylalanine

Structural Information

Molecular Formula
C25H41NO3
SMILES
CCCCCCCCCCCCCCCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29)/t23-/m0/s1
InChIKey
BAHIJPSQSKWCJX-QHCPKHFHSA-N
Compound name
(2S)-2-(hexadecanoylamino)-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

107
Patents

403.30865 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.31593 209.4
[M+Na]+ 426.29787 208.1
[M-H]- 402.30137 208.4
[M+NH4]+ 421.34247 218.6
[M+K]+ 442.27181 203.4
[M+H-H2O]+ 386.30591 200.2
[M+HCOO]- 448.30685 226.0
[M+CH3COO]- 462.32250 227.7
[M+Na-2H]- 424.28332 205.1
[M]+ 403.30810 213.2
[M]- 403.30920 213.2
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