CID 6710112

N-palmitoyl tyrosine

Structural Information

Molecular Formula
C25H41NO4
SMILES
CCCCCCCCCCCCCCCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O
InChI
InChI=1S/C25H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(28)26-23(25(29)30)20-21-16-18-22(27)19-17-21/h16-19,23,27H,2-15,20H2,1H3,(H,26,28)(H,29,30)/t23-/m0/s1
InChIKey
IPAZGTSTZYXZAT-QHCPKHFHSA-N
Compound name
(2S)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

100
Patents

419.30356 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.31084 211.5
[M+Na]+ 442.29278 210.6
[M-H]- 418.29628 209.5
[M+NH4]+ 437.33738 219.5
[M+K]+ 458.26672 205.8
[M+H-H2O]+ 402.30082 202.6
[M+HCOO]- 464.30176 226.8
[M+CH3COO]- 478.31741 228.6
[M+Na-2H]- 440.27823 206.2
[M]+ 419.30301 215.2
[M]- 419.30411 215.2
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