CID 131821013

Pe-nme2(14:1(9z)/18:4(6z,9z,12z,15z))

Structural Information

Molecular Formula
C39H68NO8P
SMILES
CCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C39H68NO8P/c1-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40(3)4)35-45-38(41)31-29-27-25-23-21-16-14-12-10-8-6-2/h7,9,12-15,18-19,22,24,37H,5-6,8,10-11,16-17,20-21,23,25-36H2,1-4H3,(H,43,44)/b9-7-,14-12-,15-13-,19-18-,24-22-
InChIKey
SBCLKGWAHZTSEB-IRLXKYRJSA-N
Compound name
[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-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

709.46826 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 710.47554 274.0
[M+Na]+ 732.45748 278.8
[M+NH4]+ 727.50208 280.6
[M+K]+ 748.43142 278.6
[M-H]- 708.46098 268.3
[M+Na-2H]- 730.44293 275.4
[M]+ 709.46771 274.4
[M]- 709.46881 274.4
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.