CID 52924750

Pe(22:1(11z)/17:1(9z))

Structural Information

Molecular Formula
C44H84NO8P
SMILES
CCCCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCCC
InChI
InChI=1S/C44H84NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45)53-44(47)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h16,18,20-21,42H,3-15,17,19,22-41,45H2,1-2H3,(H,48,49)/b18-16-,21-20-/t42-/m1/s1
InChIKey
LBBJEWOHIGXFJE-ZPHZWGKESA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-heptadec-9-enoyl]oxypropyl] (Z)-docos-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

785.59344 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 786.60072 289.3
[M+Na]+ 808.58266 292.0
[M-H]- 784.58616 279.4
[M+NH4]+ 803.62726 294.0
[M+K]+ 824.55660 294.8
[M+H-H2O]+ 768.59070 278.9
[M+HCOO]- 830.59164 288.5
[M+CH3COO]- 844.60729 296.4
[M+Na-2H]- 806.56811 266.9
[M]+ 785.59289 285.9
[M]- 785.59399 285.9
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.