CID 131822010

Pa(20:3(5z,8z,11z)/24:1(15z))

Structural Information

Molecular Formula
C47H85O8P
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COP(=O)(O)O
InChI
InChI=1S/C47H85O8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-47(49)55-45(44-54-56(50,51)52)43-53-46(48)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17-20,27,29,33,35,45H,3-16,21-26,28,30-32,34,36-44H2,1-2H3,(H2,50,51,52)/b19-17-,20-18-,29-27-,35-33-/t45-/m1/s1
InChIKey
ZOFWQJCSLGGDCH-JFLSWYJMSA-N
Compound name
[(2R)-1-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-tetracos-15-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

808.5982 Da
Monoisotopic Mass

16.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 809.60548 292.0
[M+Na]+ 831.58742 293.5
[M-H]- 807.59092 280.5
[M+NH4]+ 826.63202 297.0
[M+K]+ 847.56136 298.0
[M+H-H2O]+ 791.59546 281.7
[M+HCOO]- 853.59640 292.9
[M+CH3COO]- 867.61205 295.0
[M+Na-2H]- 829.57287 269.3
[M]+ 808.59765 290.5
[M]- 808.59875 290.5
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.