CID 53478515

Dg(22:6(4z,7z,10z,13z,16z,19z)/15:0/0:0)

Structural Information

Molecular Formula
C40H66O5
SMILES
CCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C40H66O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-39(42)44-37-38(36-41)45-40(43)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23,25,28,30,38,41H,3-4,6,8-10,12,14-16,19,22,24,26-27,29,31-37H2,1-2H3/b7-5-,13-11-,18-17-,21-20-,25-23-,30-28-/t38-/m0/s1
InChIKey
XMMHGWPJHMYQFM-XCPKOXQZSA-N
Compound name
[(2S)-3-hydroxy-2-pentadecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

626.491 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.49828 259.1
[M+Na]+ 649.48022 261.9
[M+NH4]+ 644.52482 259.5
[M+K]+ 665.45416 261.9
[M-H]- 625.48372 247.6
[M+Na-2H]- 647.46567 259.1
[M]+ 626.49045 256.6
[M]- 626.49155 256.6
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.