CID 52924745

Pe(22:1(11z)/15:0)

Structural Information

Molecular Formula
C42H82NO8P
SMILES
CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)COP(=O)(O)OCCN
InChI
InChI=1S/C42H82NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43)51-42(45)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h19-20,40H,3-18,21-39,43H2,1-2H3,(H,46,47)/b20-19-/t40-/m1/s1
InChIKey
ZQEXJQRMXISGOI-OIJJMQLXSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-pentadecanoyloxypropyl] (Z)-docos-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

759.5778 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 760.58508 285.2
[M+Na]+ 782.56702 287.5
[M-H]- 758.57052 275.2
[M+NH4]+ 777.61162 289.5
[M+K]+ 798.54096 290.0
[M+H-H2O]+ 742.57506 274.8
[M+HCOO]- 804.57600 284.3
[M+CH3COO]- 818.59165 292.3
[M+Na-2H]- 780.55247 263.0
[M]+ 759.57725 281.7
[M]- 759.57835 281.7
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.