CID 52926879

Pg(20:3(8z,11z,14z)/21:0)

Structural Information

Molecular Formula
C47H87O10P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C47H87O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-47(51)57-45(43-56-58(52,53)55-41-44(49)40-48)42-54-46(50)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,44-45,48-49H,3-11,13,15-17,19,21-23,25,27-43H2,1-2H3,(H,52,53)/b14-12-,20-18-,26-24-/t44-,45+/m0/s1
InChIKey
FNCWSKGCDXNPEV-GULADZKMSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropan-2-yl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

842.6037 Da
Monoisotopic Mass

14.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 843.61098 299.8
[M+Na]+ 865.59292 299.1
[M-H]- 841.59642 289.7
[M+NH4]+ 860.63752 305.2
[M+K]+ 881.56686 304.4
[M+H-H2O]+ 825.60096 289.0
[M+HCOO]- 887.60190 295.4
[M+CH3COO]- 901.61755 297.7
[M+Na-2H]- 863.57837 275.5
[M]+ 842.60315 299.1
[M]- 842.60425 299.1
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.