CID 131822563

Pa(i-22:0/a-25:0)

Structural Information

Molecular Formula
C50H99O8P
SMILES
CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)O
InChI
InChI=1S/C50H99O8P/c1-5-47(4)41-37-33-29-25-21-17-13-8-6-7-9-15-19-23-27-31-35-39-43-50(52)58-48(45-57-59(53,54)55)44-56-49(51)42-38-34-30-26-22-18-14-11-10-12-16-20-24-28-32-36-40-46(2)3/h46-48H,5-45H2,1-4H3,(H2,53,54,55)/t47?,48-/m1/s1
InChIKey
QADCGXBOYKZNFH-YZMWRMHMSA-N
Compound name
[(2R)-1-(20-methylhenicosanoyloxy)-3-phosphonooxypropan-2-yl] 22-methyltetracosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

858.70776 Da
Monoisotopic Mass

20.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 859.71504 308.4
[M+Na]+ 881.69698 308.0
[M-H]- 857.70048 295.5
[M+NH4]+ 876.74158 315.4
[M+K]+ 897.67092 316.7
[M+H-H2O]+ 841.70502 298.8
[M+HCOO]- 903.70596 299.9
[M+CH3COO]- 917.72161 308.1
[M+Na-2H]- 879.68243 283.9
[M]+ 858.70721 308.9
[M]- 858.70831 308.9
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.