CID 5319879

2-monoolein

Structural Information

Molecular Formula
C21H40O4
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)CO
InChI
InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-
InChIKey
UPWGQKDVAURUGE-KTKRTIGZSA-N
Compound name
1,3-dihydroxypropan-2-yl (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

39
References

26380
Patents

356.29266 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.299936 197.8
[M+Na]+ 379.281878 198.0
[M-H]- 355.285384 192.5
[M+NH4]+ 374.326483 209.2
[M+K]+ 395.255818 193.9
[M+H-H2O]+ 339.289920 190.6
[M+HCOO]- 401.290861 213.0
[M+CH3COO]- 415.306511 213.3
[M+Na-2H]- 377.267326 193.5
[M]+ 356.29211142 203.9
[M]- 356.29320858 203.9
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