CID 52924273

Pe(17:0/18:2)

Structural Information

Molecular Formula
C40H76NO8P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCC)COP(=O)(O)OCCN
InChI
InChI=1S/C40H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h16-19,38H,3-15,20-37,41H2,1-2H3,(H,44,45)/b18-16-,19-17-/t38-/m1/s1
InChIKey
MLYDZMPNTAJTBN-VHQDNGOZSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-heptadec-9-enoyl]oxypropan-2-yl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

729.5309 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 730.53818 276.6
[M+Na]+ 752.52012 279.9
[M-H]- 728.52362 268.2
[M+NH4]+ 747.56472 281.3
[M+K]+ 768.49406 281.1
[M+H-H2O]+ 712.52816 266.5
[M+HCOO]- 774.52910 277.3
[M+CH3COO]- 788.54475 285.8
[M+Na-2H]- 750.50557 255.7
[M]+ 729.53035 272.8
[M]- 729.53145 272.8
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.