CID 52925110

Pe(p-20:0/18:3(9z,12z,15z))

Structural Information

Molecular Formula
C43H80NO7P
SMILES
CCCCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C43H80NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-38-48-40-42(41-50-52(46,47)49-39-37-44)51-43(45)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,22,35,38,42H,3-5,7,9-11,13,15-17,19-21,23-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b8-6-,14-12-,22-18-,38-35-/t42-/m1/s1
InChIKey
TYYJVFMKWNSGQJ-JKHOMXFUSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-1-enoxy]propan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

753.56726 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 754.57454 281.3
[M+Na]+ 776.55648 284.7
[M-H]- 752.55998 270.4
[M+NH4]+ 771.60108 283.9
[M+K]+ 792.53042 286.3
[M+H-H2O]+ 736.56452 270.2
[M+HCOO]- 798.56546 284.2
[M+CH3COO]- 812.58111 290.4
[M+Na-2H]- 774.54193 259.5
[M]+ 753.56671 276.6
[M]- 753.56781 276.6
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.