CID 9546741

Pe(26:2(5z,9z)/26:2(5z,9z))

Structural Information

Molecular Formula
C57H106NO8P
SMILES
CCCCCCCCCCCCCCCC/C=C\CC/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=C\CC/C=C\CCCCCCCCCCCCCCCC
InChI
InChI=1S/C57H106NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-56(59)63-53-55(54-65-67(61,62)64-52-51-58)66-57(60)50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-36,41-44,55H,3-32,37-40,45-54,58H2,1-2H3,(H,61,62)/b35-33-,36-34-,43-41-,44-42-/t55-/m1/s1
InChIKey
MSXBNEACPYRHGK-RAGOLXSBSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,9Z)-hexacosa-5,9-dienoyl]oxypropyl] (5Z,9Z)-hexacosa-5,9-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

963.7656 Da
Monoisotopic Mass

17.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 964.77288 323.9
[M+Na]+ 986.75482 325.5
[M-H]- 962.75832 310.7
[M+NH4]+ 981.79942 329.1
[M+K]+ 1002.7288 332.8
[M+H-H2O]+ 946.76286 312.4
[M+HCOO]- 1008.7638 320.0
[M+CH3COO]- 1022.7795 327.0
[M+Na-2H]- 984.74027 297.8
[M]+ 963.76505 322.1
[M]- 963.76615 322.1
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.