CID 52922143

Pc(12:0/20:2(11z,14z))

Structural Information

Molecular Formula
C40H77NO8P
SMILES
CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C40H76NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-15-13-11-9-7-2/h14,16,18-19,38H,6-13,15,17,20-37H2,1-5H3/p+1/b16-14-,19-18-/t38-/m1/s1
InChIKey
IABPRJCFINAMLD-JSHIBXJCSA-O
Compound name
2-[[(2R)-3-dodecanoyloxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

730.5387 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.54598 278.5
[M+Na]+ 753.52792 281.3
[M-H]- 729.53142 273.8
[M+NH4]+ 748.57252 287.1
[M+K]+ 769.50186 282.7
[M+H-H2O]+ 713.53596 263.8
[M+HCOO]- 775.53690 285.3
[M+CH3COO]- 789.55255 280.8
[M+Na-2H]- 751.51337 258.6
[M]+ 730.53815 276.5
[M]- 730.53925 276.5
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.