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

literature stripe

Patent stripe

patents stripe