CID 52922059

(2s)-2-[(9z)-octadec-9-enoylamino]-3-phenylpropanoate

Structural Information

Molecular Formula
C27H43NO3
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h9-10,16-18,20-21,25H,2-8,11-15,19,22-23H2,1H3,(H,28,29)(H,30,31)/b10-9-/t25-/m0/s1
InChIKey
UWKNPULCJWBBDD-JRUKXMRZSA-N
Compound name
(2S)-2-[[(Z)-octadec-9-enoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

73
Patents

429.32428 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.33156 215.8
[M+Na]+ 452.31350 221.8
[M+NH4]+ 447.35810 219.0
[M+K]+ 468.28744 213.9
[M-H]- 428.31700 215.1
[M+Na-2H]- 450.29895 216.0
[M]+ 429.32373 215.9
[M]- 429.32483 215.9
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