CID 52929740

Pa(p-20:0/22:4(7z,10z,13z,16z))

Structural Information

Molecular Formula
C45H81O7P
SMILES
CCCCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)O)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C45H81O7P/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/h11,13,17,19,23-24,28,30,39,41,44H,3-10,12,14-16,18,20-22,25-27,29,31-38,40,42-43H2,1-2H3,(H2,47,48,49)/b13-11-,19-17-,24-23-,30-28-,41-39-/t44-/m1/s1
InChIKey
RLYSMZKMLSAVDA-YNURERCLSA-N
Compound name
[(2R)-1-[(Z)-icos-1-enoxy]-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

764.572 Da
Monoisotopic Mass

15.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.57928 282.3
[M+Na]+ 787.56122 284.2
[M-H]- 763.56472 269.3
[M+NH4]+ 782.60582 284.9
[M+K]+ 803.53516 287.4
[M+H-H2O]+ 747.56926 271.5
[M+HCOO]- 809.57020 286.4
[M+CH3COO]- 823.58585 287.6
[M+Na-2H]- 785.54667 260.2
[M]+ 764.57145 279.7
[M]- 764.57255 279.7
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.