CID 131820138

Pe-nme(15:0/18:4(6z,9z,12z,15z))

Structural Information

Molecular Formula
C39H70NO8P
SMILES
CCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C39H70NO8P/c1-4-6-8-10-12-14-16-18-19-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40-3)35-45-38(41)31-29-27-25-23-21-17-15-13-11-9-7-5-2/h6,8,12,14,18-19,22,24,37,40H,4-5,7,9-11,13,15-17,20-21,23,25-36H2,1-3H3,(H,43,44)/b8-6-,14-12-,19-18-,24-22-
InChIKey
BVMDMMPKAHCCQG-WSUGOEMTSA-N
Compound name
[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

711.4839 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.49118 274.7
[M+Na]+ 734.47312 279.6
[M-H]- 710.47662 268.8
[M+NH4]+ 729.51772 281.2
[M+K]+ 750.44706 279.7
[M+H-H2O]+ 694.48116 265.3
[M+HCOO]- 756.48210 278.2
[M+CH3COO]- 770.49775 281.1
[M+Na-2H]- 732.45857 255.2
[M]+ 711.48335 271.4
[M]- 711.48445 271.4
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.