CID 131822399

Pa(a-21:0/i-22:0)

Structural Information

Molecular Formula
C46H91O8P
SMILES
CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C46H91O8P/c1-5-43(4)37-33-29-25-21-17-13-10-11-14-18-22-26-30-34-38-45(47)52-40-44(41-53-55(49,50)51)54-46(48)39-35-31-27-23-19-15-9-7-6-8-12-16-20-24-28-32-36-42(2)3/h42-44H,5-41H2,1-4H3,(H2,49,50,51)/t43?,44-/m1/s1
InChIKey
YCXPOYIPWKQYPP-JXDVSCHGSA-N
Compound name
[(2R)-1-(18-methylicosanoyloxy)-3-phosphonooxypropan-2-yl] 20-methylhenicosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

802.64514 Da
Monoisotopic Mass

18.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.65242 296.1
[M+Na]+ 825.63436 296.4
[M-H]- 801.63786 284.7
[M+NH4]+ 820.67896 303.0
[M+K]+ 841.60830 303.4
[M+H-H2O]+ 785.64240 286.8
[M+HCOO]- 847.64334 289.1
[M+CH3COO]- 861.65899 298.0
[M+Na-2H]- 823.61981 273.0
[M]+ 802.64459 296.0
[M]- 802.64569 296.0
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.