CID 52924046

Lysopc(18:3(6z,9z,12z))

Structural Information

Molecular Formula
C26H49NO7P
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O
InChI
InChI=1S/C26H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h9-10,12-13,15-16,25,28H,5-8,11,14,17-24H2,1-4H3/p+1/b10-9-,13-12-,16-15-/t25-/m1/s1
InChIKey
MRTUWVDDQVMUCR-ACHCNROVSA-O
Compound name
2-[hydroxy-[(2R)-2-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

518.32465 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.33193 226.5
[M+Na]+ 541.31387 231.0
[M-H]- 517.31737 224.6
[M+NH4]+ 536.35847 231.0
[M+K]+ 557.28781 226.2
[M+H-H2O]+ 501.32191 211.6
[M+HCOO]- 563.32285 239.9
[M+CH3COO]- 577.33850 237.1
[M+Na-2H]- 539.29932 211.8
[M]+ 518.32410 222.5
[M]- 518.32520 222.5
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.