CID 6710116

N-stearoyltyrosine

Structural Information

Molecular Formula
C27H45NO4
SMILES
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O
InChI
InChI=1S/C27H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)28-25(27(31)32)22-23-18-20-24(29)21-19-23/h18-21,25,29H,2-17,22H2,1H3,(H,28,30)(H,31,32)/t25-/m0/s1
InChIKey
YKWCFTGLODSOSB-VWLOTQADSA-N
Compound name
(2S)-3-(4-hydroxyphenyl)-2-(octadecanoylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

155
Patents

447.33487 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.34215 220.1
[M+Na]+ 470.32409 218.3
[M-H]- 446.32759 217.7
[M+NH4]+ 465.36869 227.0
[M+K]+ 486.29803 213.1
[M+H-H2O]+ 430.33213 210.9
[M+HCOO]- 492.33307 234.7
[M+CH3COO]- 506.34872 234.4
[M+Na-2H]- 468.30954 213.8
[M]+ 447.33432 224.6
[M]- 447.33542 224.6
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.