CID 131822388

Pa(a-21:0/a-25:0)

Structural Information

Molecular Formula
C49H97O8P
SMILES
CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)COP(=O)(O)O
InChI
InChI=1S/C49H97O8P/c1-5-45(3)39-35-31-27-23-19-15-11-9-7-8-10-12-18-22-26-30-34-38-42-49(51)57-47(44-56-58(52,53)54)43-55-48(50)41-37-33-29-25-21-17-14-13-16-20-24-28-32-36-40-46(4)6-2/h45-47H,5-44H2,1-4H3,(H2,52,53,54)/t45?,46?,47-/m1/s1
InChIKey
WIOUPNJFSRVJQL-UYKUTXPZSA-N
Compound name
[(2R)-1-(18-methylicosanoyloxy)-3-phosphonooxypropan-2-yl] 22-methyltetracosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

844.6921 Da
Monoisotopic Mass

20.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 845.69938 305.4
[M+Na]+ 867.68132 305.2
[M-H]- 843.68482 292.8
[M+NH4]+ 862.72592 312.3
[M+K]+ 883.65526 313.4
[M+H-H2O]+ 827.68936 295.9
[M+HCOO]- 889.69030 297.2
[M+CH3COO]- 903.70595 305.6
[M+Na-2H]- 865.66677 281.2
[M]+ 844.69155 305.7
[M]- 844.69265 305.7
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.