CID 53478800

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

Structural Information

Molecular Formula
C42H81NO7P
SMILES
CCCCCCCCCCCCCC/C=C\OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C42H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)48-39-41(40-50-51(45,46)49-38-36-43(3,4)5)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-
InChIKey
CQSFBGMPNOVJCB-QIDPJIOXSA-O
Compound name
2-[[2-[(Z)-hexadec-1-enoxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
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

No patent data available for this compound.