CID 44423663

N-oleoyl alanine

Structural Information

Molecular Formula
C21H39NO3
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](C)C(=O)O
InChI
InChI=1S/C21H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22-19(2)21(24)25/h10-11,19H,3-9,12-18H2,1-2H3,(H,22,23)(H,24,25)/b11-10-/t19-/m0/s1
InChIKey
CHQZBIVWDKADIA-GDWUOILNSA-N
Compound name
(2S)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

86
Patents

353.293 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.30028 197.6
[M+Na]+ 376.28222 197.5
[M-H]- 352.28572 193.8
[M+NH4]+ 371.32682 209.4
[M+K]+ 392.25616 193.6
[M+H-H2O]+ 336.29026 190.1
[M+HCOO]- 398.29120 214.3
[M+CH3COO]- 412.30685 218.9
[M+Na-2H]- 374.26767 192.7
[M]+ 353.29245 201.9
[M]- 353.29355 201.9
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