CID 52929739

Pa(p-20:0/22:2(13z,16z))

Structural Information

Molecular Formula
C45H85O7P
SMILES
CCCCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C45H85O7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-45(46)52-44(43-51-53(47,48)49)42-50-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,39,41,44H,3-10,12,14-16,18,20-38,40,42-43H2,1-2H3,(H2,47,48,49)/b13-11-,19-17-,41-39-/t44-/m1/s1
InChIKey
BPQKJRVLHXEGQX-HRFNLXICSA-N
Compound name
[(2R)-1-[(Z)-icos-1-enoxy]-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

768.6033 Da
Monoisotopic Mass

17.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.61058 286.4
[M+Na]+ 791.59252 287.0
[M-H]- 767.59602 271.7
[M+NH4]+ 786.63712 288.4
[M+K]+ 807.56646 291.2
[M+H-H2O]+ 751.60056 275.5
[M+HCOO]- 813.60150 288.8
[M+CH3COO]- 827.61715 290.0
[M+Na-2H]- 789.57797 263.2
[M]+ 768.60275 284.1
[M]- 768.60385 284.1
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.