CID 53481776

1-lignoceryl-2-eicsoate

Structural Information

Molecular Formula
C52H99NO7P
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C52H98NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-30-32-34-36-38-40-42-44-47-57-49-51(50-59-61(55,56)58-48-46-53(3,4)5)60-52(54)45-43-41-39-37-35-33-31-29-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,31,33,37,39,51H,6-14,16,18-20,22,24-30,32,34-36,38,40-50H2,1-5H3/p+1/b17-15-,23-21-,33-31-,39-37-/t51-/m1/s1
InChIKey
AQJDGYZOTXPNFY-ZFRXABNDSA-O
Compound name
2-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-tetracosoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

880.71594 Da
Monoisotopic Mass

17.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.72322 310.7
[M+Na]+ 903.70516 311.4
[M+NH4]+ 898.74976 286.1
[M+K]+ 919.67910 316.4
[M-H]- 879.70866 267.2
[M+Na-2H]- 901.69061 295.7
[M]+ 880.71539 309.7
[M]- 880.71649 309.7
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.