CID 126361

73393-27-8

Structural Information

Molecular Formula
C27H47NO3
SMILES
CCCCCCCCCCCCCCCCCCOC(=O)[C@H](CC1=CC=C(C=C1)O)N
InChI
InChI=1S/C27H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31-27(30)26(28)23-24-18-20-25(29)21-19-24/h18-21,26,29H,2-17,22-23,28H2,1H3/t26-/m0/s1
InChIKey
OZSVSBMHEZAZTL-SANMLTNESA-N
Compound name
octadecyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

1201
Patents

433.3556 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.362876 218.9
[M+Na]+ 456.344818 217.6
[M-H]- 432.348324 217.3
[M+NH4]+ 451.389423 227.0
[M+K]+ 472.318758 212.2
[M+H-H2O]+ 416.352860 209.4
[M+HCOO]- 478.353801 235.0
[M+CH3COO]- 492.369451 234.1
[M+Na-2H]- 454.330266 213.0
[M]+ 433.35505142 224.1
[M]- 433.35614858 224.1
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