CID 52929574

Pa(o-16:0/18:4(6z,9z,12z,15z))

Structural Information

Molecular Formula
C37H67O7P
SMILES
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C37H67O7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(38)44-36(35-43-45(39,40)41)34-42-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,36H,3-4,6,8-10,12,14-16,18,20-21,23,25-35H2,1-2H3,(H2,39,40,41)/b7-5-,13-11-,19-17-,24-22-/t36-/m1/s1
InChIKey
GKGGHNOWRYNQOT-NOSUWPJCSA-N
Compound name
[(2R)-1-hexadecoxy-3-phosphonooxypropan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

654.46246 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.46974 258.4
[M+Na]+ 677.45168 261.0
[M-H]- 653.45518 247.6
[M+NH4]+ 672.49628 260.8
[M+K]+ 693.42562 261.4
[M+H-H2O]+ 637.45972 248.3
[M+HCOO]- 699.46066 264.7
[M+CH3COO]- 713.47631 267.1
[M+Na-2H]- 675.43713 238.9
[M]+ 654.46191 255.4
[M]- 654.46301 255.4
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.