CID 131821072

Pe-nme2(16:1(9z)/14:1(9z))

Structural Information

Molecular Formula
C37H70NO8P
SMILES
CCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCC/C=C\CCCC
InChI
InChI=1S/C37H70NO8P/c1-5-7-9-11-13-15-17-18-20-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38(3)4)46-37(40)30-28-26-24-22-19-16-14-12-10-8-6-2/h12,14-15,17,35H,5-11,13,16,18-34H2,1-4H3,(H,41,42)/b14-12-,17-15-
InChIKey
OXQVRTSEFWEKMC-NERFDCTISA-N
Compound name
[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-hexadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

687.4839 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.49118 273.8
[M+Na]+ 710.47312 277.4
[M+NH4]+ 705.51772 280.5
[M+K]+ 726.44706 277.1
[M-H]- 686.47662 266.4
[M+Na-2H]- 708.45857 274.6
[M]+ 687.48335 273.4
[M]- 687.48445 273.4
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.