CID 131821151

Pe-nme2(18:1(9z)/16:1(9z))

Structural Information

Molecular Formula
C41H78NO8P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C41H78NO8P/c1-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42(3)4)50-41(44)34-32-30-28-26-24-21-18-16-14-12-10-8-6-2/h16,18-20,39H,5-15,17,21-38H2,1-4H3,(H,45,46)/b18-16-,20-19-
InChIKey
XMCZMOUBOYRSIQ-FRKBGCJLSA-N
Compound name
[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

743.5465 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.55378 287.3
[M+Na]+ 766.53572 290.5
[M+NH4]+ 761.58032 293.9
[M+K]+ 782.50966 291.0
[M-H]- 742.53922 278.6
[M+Na-2H]- 764.52117 286.8
[M]+ 743.54595 286.7
[M]- 743.54705 286.7
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.