CID 52929375

Pa(22:2(13z,16z)/22:1(11z))

Structural Information

Molecular Formula
C47H87O8P
SMILES
CCCCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)O
InChI
InChI=1S/C47H87O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(48)53-43-45(44-54-56(50,51)52)55-47(49)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,45H,3-10,12,14-16,18,20-21,23,25-44H2,1-2H3,(H2,50,51,52)/b13-11-,19-17-,24-22-/t45-/m1/s1
InChIKey
NRGCVSCRWMULTN-LZNWHDDCSA-N
Compound name
[(2R)-1-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-docos-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

810.61383 Da
Monoisotopic Mass

16.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 811.62111 294.0
[M+Na]+ 833.60305 294.9
[M-H]- 809.60655 281.6
[M+NH4]+ 828.64765 298.7
[M+K]+ 849.57699 299.9
[M+H-H2O]+ 793.61109 283.7
[M+HCOO]- 855.61203 294.0
[M+CH3COO]- 869.62768 296.1
[M+Na-2H]- 831.58850 270.7
[M]+ 810.61328 292.7
[M]- 810.61438 292.7
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.