CID 5313966

Pc(p-16:0/18:2(9z,12z))

Structural Information

Molecular Formula
C42H81NO7P
SMILES
CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C42H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,20,22,34,37,41H,6-13,15,17-19,21,23-33,35-36,38-40H2,1-5H3/p+1/b16-14-,22-20-,37-34-/t41-/m1/s1
InChIKey
QLEHHUPUHJPURI-PWYDUFMYSA-O
Compound name
2-[[(2R)-3-[(Z)-hexadec-1-enoxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

24
Patents

742.5751 Da
Monoisotopic Mass

13.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.58238 282.9
[M+Na]+ 765.56432 285.2
[M+NH4]+ 760.60892 256.4
[M+K]+ 781.53826 290.7
[M-H]- 741.56782 276.9
[M+Na-2H]- 763.54977 270.8
[M]+ 742.57455 282.7
[M]- 742.57565 282.7
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

patents stripe