CID 53481916

2-(14,15-epoxyeicosatrienoyl) glycerol

Structural Information

Molecular Formula
C23H38O5
SMILES
CCCCCC1C(O1)C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CO)CO
InChI
InChI=1S/C23H38O5/c1-2-3-12-15-21-22(28-21)16-13-10-8-6-4-5-7-9-11-14-17-23(26)27-20(18-24)19-25/h4,6-7,9-10,13,20-22,24-25H,2-3,5,8,11-12,14-19H2,1H3/b6-4-,9-7-,13-10-
InChIKey
LPMVKZXODWQHGJ-ILYOTBPNSA-N
Compound name
1,3-dihydroxypropan-2-yl (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

394.2719 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.27918 199.4
[M+Na]+ 417.26112 202.6
[M-H]- 393.26462 199.7
[M+NH4]+ 412.30572 203.9
[M+K]+ 433.23506 196.6
[M+H-H2O]+ 377.26916 191.6
[M+HCOO]- 439.27010 214.2
[M+CH3COO]- 453.28575 219.9
[M+Na-2H]- 415.24657 195.9
[M]+ 394.27135 208.4
[M]- 394.27245 208.4
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