CID 131822326

Pa(22:0/i-14:0)

Structural Information

Molecular Formula
C39H77O8P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCC(C)C
InChI
InChI=1S/C39H77O8P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29-32-38(40)45-34-37(35-46-48(42,43)44)47-39(41)33-30-27-24-21-20-22-25-28-31-36(2)3/h36-37H,4-35H2,1-3H3,(H2,42,43,44)/t37-/m1/s1
InChIKey
YCJCUMSDNYVXLK-DIPNUNPCSA-N
Compound name
[(2R)-2-(12-methyltridecanoyloxy)-3-phosphonooxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

704.5356 Da
Monoisotopic Mass

14.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.54288 274.3
[M+Na]+ 727.52482 275.2
[M-H]- 703.52832 264.0
[M+NH4]+ 722.56942 279.7
[M+K]+ 743.49876 278.8
[M+H-H2O]+ 687.53286 265.1
[M+HCOO]- 749.53380 272.3
[M+CH3COO]- 763.54945 279.2
[M+Na-2H]- 725.51027 253.2
[M]+ 704.53505 273.1
[M]- 704.53615 273.1
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.