CID 131822289

Pa(20:0/a-25:0)

Structural Information

Molecular Formula
C48H95O8P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChI
InChI=1S/C48H95O8P/c1-4-6-7-8-9-10-11-12-13-16-20-23-26-29-32-35-38-41-47(49)54-43-46(44-55-57(51,52)53)56-48(50)42-39-36-33-30-27-24-21-18-15-14-17-19-22-25-28-31-34-37-40-45(3)5-2/h45-46H,4-44H2,1-3H3,(H2,51,52,53)/t45?,46-/m1/s1
InChIKey
JAHLSOVTDSNFQW-NTOMMRJQSA-N
Compound name
[(2R)-1-icosanoyloxy-3-phosphonooxypropan-2-yl] 22-methyltetracosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

830.67645 Da
Monoisotopic Mass

19.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 831.68373 303.0
[M+Na]+ 853.66567 302.4
[M-H]- 829.66917 289.3
[M+NH4]+ 848.71027 308.3
[M+K]+ 869.63961 309.7
[M+H-H2O]+ 813.67371 293.0
[M+HCOO]- 875.67465 297.7
[M+CH3COO]- 889.69030 302.6
[M+Na-2H]- 851.65112 278.5
[M]+ 830.67590 302.8
[M]- 830.67700 302.8
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.