CID 131820636

Pe-nme(22:0/20:3(8z,11z,14z))

Structural Information

Molecular Formula
C48H90NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C48H90NO8P/c1-4-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49-3)57-48(51)41-39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-5-2/h13,15,19,21,27,29,46,49H,4-12,14,16-18,20,22-26,28,30-45H2,1-3H3,(H,52,53)/b15-13-,21-19-,29-27-
InChIKey
NXMAHUSJWKFWST-SSMVKCPESA-N
Compound name
[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

839.6404 Da
Monoisotopic Mass

13.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 840.64768 305.0
[M+Na]+ 862.62962 307.7
[M-H]- 838.63312 294.8
[M+NH4]+ 857.67422 310.9
[M+K]+ 878.60356 312.0
[M+H-H2O]+ 822.63766 294.6
[M+HCOO]- 884.63860 304.1
[M+CH3COO]- 898.65425 306.0
[M+Na-2H]- 860.61507 281.4
[M]+ 839.63985 302.8
[M]- 839.64095 302.8
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.