CID 131822514

Pa(i-20:0/i-22:0)

Structural Information

Molecular Formula
C45H89O8P
SMILES
CC(C)CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)O
InChI
InChI=1S/C45H89O8P/c1-41(2)35-31-27-23-19-15-11-7-5-6-8-14-18-22-26-30-34-38-45(47)53-43(40-52-54(48,49)50)39-51-44(46)37-33-29-25-21-17-13-10-9-12-16-20-24-28-32-36-42(3)4/h41-43H,5-40H2,1-4H3,(H2,48,49,50)/t43-/m1/s1
InChIKey
ZRCSTBVUIHFOKJ-VZUYHUTRSA-N
Compound name
[(2R)-1-(18-methylnonadecanoyloxy)-3-phosphonooxypropan-2-yl] 20-methylhenicosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

788.6295 Da
Monoisotopic Mass

17.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.63678 293.0
[M+Na]+ 811.61872 293.4
[M-H]- 787.62222 281.9
[M+NH4]+ 806.66332 299.9
[M+K]+ 827.59266 300.0
[M+H-H2O]+ 771.62676 283.8
[M+HCOO]- 833.62770 286.3
[M+CH3COO]- 847.64335 295.5
[M+Na-2H]- 809.60417 270.3
[M]+ 788.62895 292.7
[M]- 788.63005 292.7
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.