CID 52926715

Pg(18:4(6z,9z,12z,15z)/21:0)

Structural Information

Molecular Formula
C45H81O10P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C45H81O10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-45(49)55-43(41-54-56(50,51)53-39-42(47)38-46)40-52-44(48)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,22,26,28,42-43,46-47H,3-5,7,9-11,13,15-17,19-21,23-25,27,29-41H2,1-2H3,(H,50,51)/b8-6-,14-12-,22-18-,28-26-/t42-,43+/m0/s1
InChIKey
WQBVRVNOUCZMAW-MKULVAFASA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

812.55676 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 813.56404 291.6
[M+Na]+ 835.54598 291.8
[M-H]- 811.54948 283.0
[M+NH4]+ 830.59058 297.3
[M+K]+ 851.51992 295.8
[M+H-H2O]+ 795.55402 281.1
[M+HCOO]- 857.55496 288.8
[M+CH3COO]- 871.57061 291.5
[M+Na-2H]- 833.53143 268.6
[M]+ 812.55621 290.4
[M]- 812.55731 290.4
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

patents stripe