CID 53479753

Gpetn(20:3n9/18:4n3)

Structural Information

Molecular Formula
C43H72NO8P
SMILES
CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C43H72NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,21-23,26-29,41H,3-5,7,9-11,13,15-16,20,24-25,30-40,44H2,1-2H3,(H,47,48)/b8-6-,14-12-,19-17-,21-18-,23-22-,28-26-,29-27-/t41-/m1/s1
InChIKey
XNPXFYXYDHCVAI-XZEJNTGOSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

761.4996 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 762.50688 276.8
[M+Na]+ 784.48882 282.7
[M-H]- 760.49232 271.5
[M+NH4]+ 779.53342 283.2
[M+K]+ 800.46276 282.7
[M+H-H2O]+ 744.49686 266.7
[M+HCOO]- 806.49780 280.7
[M+CH3COO]- 820.51345 287.8
[M+Na-2H]- 782.47427 257.3
[M]+ 761.49905 272.3
[M]- 761.50015 272.3
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.