CID 131801859

Dg(14:1n5/0:0/22:5n6)

Structural Information

Molecular Formula
C39H64O5
SMILES
CCCCCCCC/C=C\CCCC(=O)OC[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)O
InChI
InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-39(42)44-36-37(40)35-43-38(41)33-31-29-27-25-23-14-12-10-8-6-4-2/h11,13,16-17,19-20,22,24-25,27-28,30,37,40H,3-10,12,14-15,18,21,23,26,29,31-36H2,1-2H3/b13-11-,17-16-,20-19-,24-22-,27-25-,30-28-/t37-/m1/s1
InChIKey
CDTXMUFCBIHNCK-NUUBBBAFSA-N
Compound name
[(2R)-2-hydroxy-3-[(Z)-tetradec-5-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

612.4754 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.48268 255.7
[M+Na]+ 635.46462 258.6
[M+NH4]+ 630.50922 256.1
[M+K]+ 651.43856 258.4
[M-H]- 611.46812 244.5
[M+Na-2H]- 633.45007 256.0
[M]+ 612.47485 253.2
[M]- 612.47595 253.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.