CID 52929281

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

Structural Information

Molecular Formula
C42H75O8P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C42H75O8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-36-41(43)48-38-40(39-49-51(45,46)47)50-42(44)37-35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,22,27,29,40H,3-5,7,9-11,13,15-17,19-21,23-26,28,30-39H2,1-2H3,(H2,45,46,47)/b8-6-,14-12-,22-18-,29-27-/t40-/m1/s1
InChIKey
QIEWKRGCBFEKAE-LWBFPYMRSA-N
Compound name
[(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

738.51996 Da
Monoisotopic Mass

13.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.52724 276.3
[M+Na]+ 761.50918 278.6
[M-H]- 737.51268 266.6
[M+NH4]+ 756.55378 281.3
[M+K]+ 777.48312 281.0
[M+H-H2O]+ 721.51722 266.5
[M+HCOO]- 783.51816 279.0
[M+CH3COO]- 797.53381 281.8
[M+Na-2H]- 759.49463 255.4
[M]+ 738.51941 274.2
[M]- 738.52051 274.2
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.