CID 53479853

Pe(22:1(13z)/14:1(9z))

Structural Information

Molecular Formula
C41H78NO8P
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCC
InChI
InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-23-14-12-10-8-6-4-2/h10,12,16-17,39H,3-9,11,13-15,18-38,42H2,1-2H3,(H,45,46)/b12-10-,17-16-/t39-/m1/s1
InChIKey
XOTZQQUUCAOSLB-ZDMXYWDMSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

743.5465 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.553776 279.8
[M+Na]+ 766.535718 283.0
[M-H]- 742.539224 271.0
[M+NH4]+ 761.580323 284.5
[M+K]+ 782.509658 284.5
[M+H-H2O]+ 726.543760 269.6
[M+HCOO]- 788.544701 280.2
[M+CH3COO]- 802.560351 288.5
[M+Na-2H]- 764.521166 258.5
[M]+ 743.54595142 276.1
[M]- 743.54704858 276.1
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.