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

140
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

literature stripe

Patent stripe

patents stripe