CID 52929107

Pa(20:0/17:1(9z))

Structural Information

Molecular Formula
C40H77O8P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\CCCCCCC
InChI
InChI=1S/C40H77O8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-39(41)46-36-38(37-47-49(43,44)45)48-40(42)35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h16,18,38H,3-15,17,19-37H2,1-2H3,(H2,43,44,45)/b18-16-/t38-/m1/s1
InChIKey
VCFKOTOYYWWGQN-WYRBGLKBSA-N
Compound name
[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-phosphonooxypropyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

716.5356 Da
Monoisotopic Mass

14.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.54288 275.9
[M+Na]+ 739.52482 276.7
[M-H]- 715.52832 264.5
[M+NH4]+ 734.56942 280.0
[M+K]+ 755.49876 279.7
[M+H-H2O]+ 699.53286 266.1
[M+HCOO]- 761.53380 276.8
[M+CH3COO]- 775.54945 280.1
[M+Na-2H]- 737.51027 254.3
[M]+ 716.53505 274.3
[M]- 716.53615 274.3
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.