CID 52924419

Pe(18:3(9z,12z,15z)/17:1(9z))

Structural Information

Molecular Formula
C40H72NO8P
SMILES
CCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCN
InChI
InChI=1S/C40H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41)49-40(43)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,38H,3-4,6,8-10,12,14-15,20-37,41H2,1-2H3,(H,44,45)/b7-5-,13-11-,18-16-,19-17-/t38-/m1/s1
InChIKey
IVFQYWKQQOOPAP-NGYPLWBCSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-heptadec-9-enoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

725.4996 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 726.50688 272.6
[M+Na]+ 748.48882 277.2
[M-H]- 724.49232 265.9
[M+NH4]+ 743.53342 278.0
[M+K]+ 764.46276 277.4
[M+H-H2O]+ 708.49686 262.7
[M+HCOO]- 770.49780 275.1
[M+CH3COO]- 784.51345 283.4
[M+Na-2H]- 746.47427 252.8
[M]+ 725.49905 268.4
[M]- 725.50015 268.4
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.