CID 52929651

Pa(o-16:0/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C41H71O7P
SMILES
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C41H71O7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-41(42)48-40(39-47-49(43,44)45)38-46-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24,26,30,32,40H,3-4,6,8-10,12,14-16,18,20,23,25,27-29,31,33-39H2,1-2H3,(H2,43,44,45)/b7-5-,13-11-,19-17-,22-21-,26-24-,32-30-/t40-/m1/s1
InChIKey
GOJNPGDEWCZCHM-SDOLUDRHSA-N
Compound name
[(2R)-1-hexadecoxy-3-phosphonooxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

706.4937 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.50098 267.7
[M+Na]+ 729.48292 270.9
[M-H]- 705.48642 257.1
[M+NH4]+ 724.52752 270.7
[M+K]+ 745.45686 272.0
[M+H-H2O]+ 689.49096 257.3
[M+HCOO]- 751.49190 274.2
[M+CH3COO]- 765.50755 275.6
[M+Na-2H]- 727.46837 247.6
[M]+ 706.49315 264.5
[M]- 706.49425 264.5
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.