CID 52927340

Pg(o-20:0/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C48H85O9P
SMILES
CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C48H85O9P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-48(51)57-47(45-56-58(52,53)55-43-46(50)42-49)44-54-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,28,30,34,36,46-47,49-50H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-33,35,37-45H2,1-2H3,(H,52,53)/b7-5-,13-11-,19-17-,24-23-,30-28-,36-34-/t46-,47+/m0/s1
InChIKey
LXVFVNZWGWIQKV-YFOUFXISSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-icosoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

836.59314 Da
Monoisotopic Mass

13.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.60042 294.7
[M+Na]+ 859.58236 295.0
[M-H]- 835.58586 283.7
[M+NH4]+ 854.62696 298.4
[M+K]+ 875.55630 299.4
[M+H-H2O]+ 819.59040 283.3
[M+HCOO]- 881.59134 294.2
[M+CH3COO]- 895.60699 296.0
[M+Na-2H]- 857.56781 271.0
[M]+ 836.59259 292.6
[M]- 836.59369 292.6
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.