CID 52928675

Pa(13:0/20:2(11z,14z))

Structural Information

Molecular Formula
C36H67O8P
SMILES
CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C36H67O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-36(38)44-34(33-43-45(39,40)41)32-42-35(37)30-28-26-24-22-14-12-10-8-6-4-2/h11,13,16-17,34H,3-10,12,14-15,18-33H2,1-2H3,(H2,39,40,41)/b13-11-,17-16-/t34-/m1/s1
InChIKey
BOMIDPFTIBHNPH-VSSIUQMHSA-N
Compound name
[(2R)-1-phosphonooxy-3-tridecanoyloxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

658.45734 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.46462 260.5
[M+Na]+ 681.44656 262.7
[M-H]- 657.45006 251.5
[M+NH4]+ 676.49116 265.0
[M+K]+ 697.42050 263.5
[M+H-H2O]+ 641.45460 251.2
[M+HCOO]- 703.45554 263.9
[M+CH3COO]- 717.47119 268.0
[M+Na-2H]- 679.43201 241.1
[M]+ 658.45679 258.4
[M]- 658.45789 258.4
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.