CID 131822063

Chebi:176715

Structural Information

Molecular Formula
C49H97O8P
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O
InChI
InChI=1S/C49H97O8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-49(51)57-47(46-56-58(52,53)54)45-55-48(50)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h47H,3-46H2,1-2H3,(H2,52,53,54)/t47-/m1/s1
InChIKey
QWARQXXWLDKQIC-QZNUWAOFSA-N
Compound name
[(2R)-1-docosanoyloxy-3-phosphonooxypropan-2-yl] tetracosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

844.6921 Da
Monoisotopic Mass

20.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 845.69938 306.7
[M+Na]+ 867.68132 305.4
[M-H]- 843.68482 291.1
[M+NH4]+ 862.72592 310.4
[M+K]+ 883.65526 312.6
[M+H-H2O]+ 827.68936 296.0
[M+HCOO]- 889.69030 303.4
[M+CH3COO]- 903.70595 304.6
[M+Na-2H]- 865.66677 281.1
[M]+ 844.69155 306.3
[M]- 844.69265 306.3
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.