CID 52925008

Pe(o-20:0/18:2(9z,12z))

Structural Information

Molecular Formula
C43H84NO7P
SMILES
CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C43H84NO7P/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/h12,14,18,22,42H,3-11,13,15-17,19-21,23-41,44H2,1-2H3,(H,46,47)/b14-12-,22-18-/t42-/m1/s1
InChIKey
FUOWNRULQZKEKD-VSMMPPDLSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-icosoxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

757.5985 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 758.60578 285.6
[M+Na]+ 780.58772 287.8
[M-H]- 756.59122 273.0
[M+NH4]+ 775.63232 287.6
[M+K]+ 796.56166 290.3
[M+H-H2O]+ 740.59576 274.4
[M+HCOO]- 802.59670 286.8
[M+CH3COO]- 816.61235 292.8
[M+Na-2H]- 778.57317 262.8
[M]+ 757.59795 281.3
[M]- 757.59905 281.3
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.