CID 52925009

Pe(o-20:0/18:3(6z,9z,12z))

Structural Information

Molecular Formula
C43H82NO7P
SMILES
CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C43H82NO7P/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/h12,14,18,22,26,28,42H,3-11,13,15-17,19-21,23-25,27,29-41,44H2,1-2H3,(H,46,47)/b14-12-,22-18-,28-26-/t42-/m1/s1
InChIKey
QWZSGIMCDJIYQN-XLZAQUBQSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-icosoxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

755.5829 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 756.59018 283.4
[M+Na]+ 778.57212 286.2
[M-H]- 754.57562 271.7
[M+NH4]+ 773.61672 285.7
[M+K]+ 794.54606 288.2
[M+H-H2O]+ 738.58016 272.3
[M+HCOO]- 800.58110 285.5
[M+CH3COO]- 814.59675 291.6
[M+Na-2H]- 776.55757 261.1
[M]+ 755.58235 278.9
[M]- 755.58345 278.9
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.