CID 5283540

Pnc(16:0/18:1(9z))

Structural Information

Molecular Formula
C42H83NO7P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(CC[N+](C)(C)C)O)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C42H82NO7P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)50-40(39-49-51(46,47)37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/p+1/b21-20-/t40-/m1/s1
InChIKey
FZBQJTJKBOUFOT-VYOBOKEXSA-O
Compound name
2-[[(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]ethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

744.5907 Da
Monoisotopic Mass

13.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.59798 284.3
[M+Na]+ 767.57992 286.6
[M-H]- 743.58342 277.4
[M+NH4]+ 762.62452 291.8
[M+K]+ 783.55386 289.4
[M+H-H2O]+ 727.58796 269.2
[M+HCOO]- 789.58890 289.6
[M+CH3COO]- 803.60455 286.1
[M+Na-2H]- 765.56537 263.5
[M]+ 744.59015 282.1
[M]- 744.59125 282.1
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.