CID 52923076

Pc(20:0/19:1(9z))

Structural Information

Molecular Formula
C47H93NO8P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCCC
InChI
InChI=1S/C47H92NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48(3,4)5)56-47(50)40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-2/h23,25,45H,6-22,24,26-44H2,1-5H3/p+1/b25-23-/t45-/m1/s1
InChIKey
VFDFGNSSBZZNDO-WCMPHASOSA-O
Compound name
2-[hydroxy-[(2R)-3-icosanoyloxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

830.6639 Da
Monoisotopic Mass

16.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 831.67118 303.0
[M+Na]+ 853.65312 303.8
[M-H]- 829.65662 294.9
[M+NH4]+ 848.69772 311.2
[M+K]+ 869.62706 308.7
[M+H-H2O]+ 813.66116 287.6
[M+HCOO]- 875.66210 306.2
[M+CH3COO]- 889.67775 300.6
[M+Na-2H]- 851.63857 279.9
[M]+ 830.66335 301.8
[M]- 830.66445 301.8
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.