CID 52928677

Pa(13:0/20:4(5z,8z,11z,14z))

Structural Information

Molecular Formula
C36H63O8P
SMILES
CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C36H63O8P/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/h11,13,16-17,19-20,23,25,34H,3-10,12,14-15,18,21-22,24,26-33H2,1-2H3,(H2,39,40,41)/b13-11-,17-16-,20-19-,25-23-/t34-/m1/s1
InChIKey
SSJJEDCAOFKCQN-IEODJUACSA-N
Compound name
[(2R)-1-phosphonooxy-3-tridecanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

654.4261 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.43338 256.6
[M+Na]+ 677.41532 260.0
[M-H]- 653.41882 249.3
[M+NH4]+ 672.45992 261.8
[M+K]+ 693.38926 259.9
[M+H-H2O]+ 637.42336 247.4
[M+HCOO]- 699.42430 261.7
[M+CH3COO]- 713.43995 265.4
[M+Na-2H]- 675.40077 238.2
[M]+ 654.42555 254.2
[M]- 654.42665 254.2
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.