CID 52923084

Pc(20:0/22:1(11z))

Structural Information

Molecular Formula
C50H99NO8P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC
InChI
InChI=1S/C50H98NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h24-25,48H,6-23,26-47H2,1-5H3/p+1/b25-24-/t48-/m1/s1
InChIKey
CEPKKBIMGHWCRY-FOBNYNKYSA-O
Compound name
2-[[(2R)-2-[(Z)-docos-11-enoyl]oxy-3-icosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

872.7108 Da
Monoisotopic Mass

18.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 873.71808 312.2
[M+Na]+ 895.70002 312.5
[M-H]- 871.70352 303.0
[M+NH4]+ 890.74462 320.4
[M+K]+ 911.67396 318.6
[M+H-H2O]+ 855.70806 296.5
[M+HCOO]- 917.70900 314.3
[M+CH3COO]- 931.72465 308.2
[M+Na-2H]- 893.68547 287.9
[M]+ 872.71025 311.4
[M]- 872.71135 311.4
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.