CID 131821913

Pa(18:1(11z)/18:4(6z,9z,12z,15z))

Structural Information

Molecular Formula
C39H67O8P
SMILES
CCCCCC/C=C\CCCCCCCCCC(=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/C39H67O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12-15,18,20,24,26,37H,3-5,7,9-11,16-17,19,21-23,25,27-36H2,1-2H3,(H2,42,43,44)/b8-6-,14-12-,15-13-,20-18-,26-24-/t37-/m1/s1
InChIKey
NQWRGERNJISOEW-YGQAVXNDSA-N
Compound name
[(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-11-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

694.45734 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.46462 264.7
[M+Na]+ 717.44656 268.2
[M-H]- 693.45006 257.1
[M+NH4]+ 712.49116 270.2
[M+K]+ 733.42050 268.9
[M+H-H2O]+ 677.45460 255.3
[M+HCOO]- 739.45554 269.5
[M+CH3COO]- 753.47119 272.4
[M+Na-2H]- 715.43201 245.6
[M]+ 694.45679 262.3
[M]- 694.45789 262.3
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.