CID 146683250

N-palmitoyl-alpha,o-dimethyl-l-tyrosine

Structural Information

Molecular Formula
C27H45NO4
SMILES
CCCCCCCCCCCCCCCC(=O)N[C@@](C)(CC1=CC=C(C=C1)OC)C(=O)O
InChI
InChI=1S/C27H45NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(29)28-27(2,26(30)31)22-23-18-20-24(32-3)21-19-23/h18-21H,4-17,22H2,1-3H3,(H,28,29)(H,30,31)/t27-/m0/s1
InChIKey
PDVOGCLXKASLHC-MHZLTWQESA-N
Compound name
(2S)-2-(hexadecanoylamino)-3-(4-methoxyphenyl)-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

447.33487 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.34215 219.5
[M+Na]+ 470.32409 218.9
[M-H]- 446.32759 218.8
[M+NH4]+ 465.36869 227.4
[M+K]+ 486.29803 214.5
[M+H-H2O]+ 430.33213 210.7
[M+HCOO]- 492.33307 235.1
[M+CH3COO]- 506.34872 236.3
[M+Na-2H]- 468.30954 216.0
[M]+ 447.33432 226.1
[M]- 447.33542 226.1
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.