CID 52929643

Pa(o-16:0/18:2(9z,12z))

Structural Information

Molecular Formula
C37H71O7P
SMILES
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C37H71O7P/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/h11,13,17,19,36H,3-10,12,14-16,18,20-35H2,1-2H3,(H2,39,40,41)/b13-11-,19-17-/t36-/m1/s1
InChIKey
GIDQSIIZZSMEPG-JKPSPTFZSA-N
Compound name
[(2R)-1-hexadecoxy-3-phosphonooxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

658.4937 Da
Monoisotopic Mass

12.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.50098 262.6
[M+Na]+ 681.48292 264.0
[M-H]- 657.48642 250.1
[M+NH4]+ 676.52752 264.3
[M+K]+ 697.45686 265.3
[M+H-H2O]+ 641.49096 252.4
[M+HCOO]- 703.49190 267.2
[M+CH3COO]- 717.50755 269.7
[M+Na-2H]- 679.46837 242.0
[M]+ 658.49315 260.0
[M]- 658.49425 260.0
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.