CID 53481706

Pc(o-16:1(9z)/16:1(9z))

Structural Information

Molecular Formula
C40H79NO7P
SMILES
CCCCCC/C=C\CCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C40H78NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h16-19,39H,6-15,20-38H2,1-5H3/p+1/b18-16-,19-17-/t39-/m1/s1
InChIKey
MZDGVRYVGYDNAO-KETLZHFASA-O
Compound name
2-[[(2R)-3-[(Z)-hexadec-9-enoxy]-2-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

59
Patents

716.5594 Da
Monoisotopic Mass

12.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.56668 278.9
[M+Na]+ 739.54862 281.1
[M-H]- 715.55212 271.3
[M+NH4]+ 734.59322 284.9
[M+K]+ 755.52256 282.5
[M+H-H2O]+ 699.55666 263.4
[M+HCOO]- 761.55760 287.4
[M+CH3COO]- 775.57325 280.3
[M+Na-2H]- 737.53407 258.2
[M]+ 716.55885 276.3
[M]- 716.55995 276.3
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.