CID 53480732

Pc(p-18:1(11z)/14:1(9z))

Structural Information

Molecular Formula
C40H77NO7P
SMILES
CCCCCC/C=C\CCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCC
InChI
InChI=1S/C40H76NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-17-15-13-11-9-7-2/h13,15-16,18,32,35,39H,6-12,14,17,19-31,33-34,36-38H2,1-5H3/p+1/b15-13-,18-16-,35-32-/t39-/m1/s1
InChIKey
BVSQFXUBMXTYRK-KPQUGMKHSA-O
Compound name
2-[hydroxy-[(2R)-3-[(1Z,11Z)-octadeca-1,11-dienoxy]-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

714.54376 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.55104 276.7
[M+Na]+ 737.53298 279.5
[M-H]- 713.53648 269.9
[M+NH4]+ 732.57758 283.0
[M+K]+ 753.50692 280.5
[M+H-H2O]+ 697.54102 261.3
[M+HCOO]- 759.54196 286.1
[M+CH3COO]- 773.55761 278.8
[M+Na-2H]- 735.51843 256.5
[M]+ 714.54321 273.9
[M]- 714.54431 273.9
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.