CID 52922080

N-oleoyl-l-asparagine(1-)

Structural Information

Molecular Formula
C22H40N2O4
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(=O)N)C(=O)O
InChI
InChI=1S/C22H40N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(26)24-19(22(27)28)18-20(23)25/h9-10,19H,2-8,11-18H2,1H3,(H2,23,25)(H,24,26)(H,27,28)/b10-9-/t19-/m0/s1
InChIKey
MZSJQKKCFOSWBW-VJIACCKLSA-N
Compound name
(2S)-4-amino-2-[[(Z)-octadec-9-enoyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

396.2988 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.30608 204.5
[M+Na]+ 419.28802 220.9
[M+NH4]+ 414.33262 215.2
[M+K]+ 435.26196 216.1
[M-H]- 395.29152 209.9
[M+Na-2H]- 417.27347 200.1
[M]+ 396.29825 212.9
[M]- 396.29935 212.9
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