CID 52929573

Pa(o-16:0/17:2(9z,12z))

Structural Information

Molecular Formula
C36H69O7P
SMILES
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C36H69O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(37)43-35(34-42-44(38,39)40)33-41-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9,11,15,17,35H,3-8,10,12-14,16,18-34H2,1-2H3,(H2,38,39,40)/b11-9-,17-15-/t35-/m1/s1
InChIKey
FDVISCFHFHHYFB-OQCYZTJGSA-N
Compound name
[(2R)-1-hexadecoxy-3-phosphonooxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

644.4781 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.48538 259.2
[M+Na]+ 667.46732 260.8
[M-H]- 643.47082 247.2
[M+NH4]+ 662.51192 261.0
[M+K]+ 683.44126 261.7
[M+H-H2O]+ 627.47536 249.1
[M+HCOO]- 689.47630 264.2
[M+CH3COO]- 703.49195 266.9
[M+Na-2H]- 665.45277 239.1
[M]+ 644.47755 256.6
[M]- 644.47865 256.6
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.