CID 71587881

Hexyldioxodecyl methyl tyrosinate

Structural Information

Molecular Formula
C26H41NO5
SMILES
CCCCCCCC(=O)C(CCCCCC)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)OC
InChI
InChI=1S/C26H41NO5/c1-4-6-8-10-12-14-24(29)22(13-11-9-7-5-2)25(30)27-23(26(31)32-3)19-20-15-17-21(28)18-16-20/h15-18,22-23,28H,4-14,19H2,1-3H3,(H,27,30)/t22?,23-/m0/s1
InChIKey
YGFLLOSFSIJBJL-WCSIJFPASA-N
Compound name
methyl (2S)-2-[(2-hexyl-3-oxodecanoyl)amino]-3-(4-hydroxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.29846 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.30574 217.8
[M+Na]+ 470.28768 216.7
[M-H]- 446.29118 217.3
[M+NH4]+ 465.33228 225.2
[M+K]+ 486.26162 213.8
[M+H-H2O]+ 430.29572 208.8
[M+HCOO]- 492.29666 232.8
[M+CH3COO]- 506.31231 236.2
[M+Na-2H]- 468.27313 210.3
[M]+ 447.29791 223.3
[M]- 447.29901 223.3
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

patents stripe