CID 171116412

Peth 16:0/20:4(5z,8z,11z,14z)

Structural Information

Molecular Formula
C41H73O8P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C41H73O8P/c1-4-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)47-6-3)37-46-40(42)35-33-31-29-27-25-23-18-16-14-12-10-8-5-2/h13,15,19-20,22,24,28,30,39H,4-12,14,16-18,21,23,25-27,29,31-38H2,1-3H3,(H,44,45)/b15-13-,20-19-,24-22-,30-28-/t39-/m1/s1
InChIKey
VNBSNSPZSPJKKN-JZVFWHLPSA-N
Compound name
[(2R)-1-[ethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

724.50433 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.51161 275.6
[M+Na]+ 747.49355 279.2
[M-H]- 723.49705 266.8
[M+NH4]+ 742.53815 283.0
[M+K]+ 763.46749 281.1
[M+H-H2O]+ 707.50159 267.1
[M+HCOO]- 769.50253 280.4
[M+CH3COO]- 783.51818 281.2
[M+Na-2H]- 745.47900 255.8
[M]+ 724.50378 274.8
[M]- 724.50488 274.8
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.