CID 6710104

N-dodecanoyl-l-tyrosine

Structural Information

Molecular Formula
C21H33NO4
SMILES
CCCCCCCCCCCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O
InChI
InChI=1S/C21H33NO4/c1-2-3-4-5-6-7-8-9-10-11-20(24)22-19(21(25)26)16-17-12-14-18(23)15-13-17/h12-15,19,23H,2-11,16H2,1H3,(H,22,24)(H,25,26)/t19-/m0/s1
InChIKey
SVQAZCRYIXURJT-IBGZPJMESA-N
Compound name
(2S)-2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

190
Patents

363.24097 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.24825 193.9
[M+Na]+ 386.23019 194.8
[M-H]- 362.23369 192.8
[M+NH4]+ 381.27479 204.3
[M+K]+ 402.20413 190.9
[M+H-H2O]+ 346.23823 185.8
[M+HCOO]- 408.23917 210.6
[M+CH3COO]- 422.25482 216.8
[M+Na-2H]- 384.21564 190.7
[M]+ 363.24042 196.3
[M]- 363.24152 196.3
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