CID 52929652

Pa(o-16:0/22:0)

Structural Information

Molecular Formula
C41H83O7P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)(O)O
InChI
InChI=1S/C41H83O7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-41(42)48-40(39-47-49(43,44)45)38-46-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h40H,3-39H2,1-2H3,(H2,43,44,45)/t40-/m1/s1
InChIKey
QABLICFZEKWAJI-RRHRGVEJSA-N
Compound name
[(2R)-1-hexadecoxy-3-phosphonooxypropan-2-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

718.58765 Da
Monoisotopic Mass

16.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.59493 280.4
[M+Na]+ 741.57687 279.8
[M-H]- 717.58037 264.7
[M+NH4]+ 736.62147 281.4
[M+K]+ 757.55081 283.8
[M+H-H2O]+ 701.58491 269.6
[M+HCOO]- 763.58585 281.7
[M+CH3COO]- 777.60150 283.0
[M+Na-2H]- 739.56232 257.1
[M]+ 718.58710 278.4
[M]- 718.58820 278.4
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.