CID 6710100

Caproyl tyrosine

Structural Information

Molecular Formula
C19H29NO4
SMILES
CCCCCCCCCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O
InChI
InChI=1S/C19H29NO4/c1-2-3-4-5-6-7-8-9-18(22)20-17(19(23)24)14-15-10-12-16(21)13-11-15/h10-13,17,21H,2-9,14H2,1H3,(H,20,22)(H,23,24)/t17-/m0/s1
InChIKey
DJPVXOYGQKTRPA-KRWDZBQOSA-N
Compound name
(2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

344
Patents

335.20966 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.216936 185.0
[M+Na]+ 358.198878 186.8
[M-H]- 334.202384 184.3
[M+NH4]+ 353.243483 196.6
[M+K]+ 374.172818 183.3
[M+H-H2O]+ 318.206920 177.3
[M+HCOO]- 380.207861 202.4
[M+CH3COO]- 394.223511 210.9
[M+Na-2H]- 356.184326 182.8
[M]+ 335.20911142 186.6
[M]- 335.21020858 186.6
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