CID 52929593

Pa(o-18:0/18:3(6z,9z,12z))

Structural Information

Molecular Formula
C39H73O7P
SMILES
CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C39H73O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-36-38(37-45-47(41,42)43)46-39(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,38H,3-11,13,15-17,19,21-23,25,27-37H2,1-2H3,(H2,41,42,43)/b14-12-,20-18-,26-24-/t38-/m1/s1
InChIKey
BMAXIMHASVHMKO-NVPSEEHGSA-N
Compound name
[(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

684.5094 Da
Monoisotopic Mass

13.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.51668 267.1
[M+Na]+ 707.49862 268.7
[M-H]- 683.50212 254.7
[M+NH4]+ 702.54322 269.1
[M+K]+ 723.47256 270.4
[M+H-H2O]+ 667.50666 256.7
[M+HCOO]- 729.50760 271.8
[M+CH3COO]- 743.52325 273.9
[M+Na-2H]- 705.48407 246.2
[M]+ 684.50885 264.4
[M]- 684.50995 264.4
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

No patent data available for this compound.