CID 52922063

N-oleoyl threonine

Structural Information

Molecular Formula
C22H41NO4
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H]([C@@H](C)O)C(=O)O
InChI
InChI=1S/C22H41NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(25)23-21(19(2)24)22(26)27/h10-11,19,21,24H,3-9,12-18H2,1-2H3,(H,23,25)(H,26,27)/b11-10-/t19-,21+/m1/s1
InChIKey
NEMXEZCVUJCXDQ-PCXBEVNGSA-N
Compound name
(2S,3R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

383.30356 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.31084 205.1
[M+Na]+ 406.29278 203.8
[M-H]- 382.29628 199.8
[M+NH4]+ 401.33738 209.1
[M+K]+ 422.26672 200.0
[M+H-H2O]+ 366.30082 197.6
[M+HCOO]- 428.30176 210.7
[M+CH3COO]- 442.31741 222.2
[M+Na-2H]- 404.27823 198.1
[M]+ 383.30301 208.6
[M]- 383.30411 208.6
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