CID 131820527

Pe-nme(20:3(8z,11z,14z)/22:1(13z))

Structural Information

Molecular Formula
C48H88NO8P
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCNC
InChI
InChI=1S/C48H88NO8P/c1-4-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49-3)44-54-47(50)40-38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-5-2/h13,15,18-21,26,28,46,49H,4-12,14,16-17,22-25,27,29-45H2,1-3H3,(H,52,53)/b15-13-,20-18-,21-19-,28-26-
InChIKey
GQHYRHBGGZGKBH-WDDLZEGHSA-N
Compound name
[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropan-2-yl] (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

837.62476 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 838.63204 303.5
[M+Na]+ 860.61398 307.1
[M+NH4]+ 855.65858 308.3
[M+K]+ 876.58792 308.5
[M-H]- 836.61748 293.0
[M+Na-2H]- 858.59943 301.3
[M]+ 837.62421 302.5
[M]- 837.62531 302.5
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.