CID 52927200

Pg(13:0/17:0)

Structural Information

Molecular Formula
C36H71O10P
SMILES
CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C36H71O10P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-36(40)46-34(32-45-47(41,42)44-30-33(38)29-37)31-43-35(39)27-25-23-21-19-14-12-10-8-6-4-2/h33-34,37-38H,3-32H2,1-2H3,(H,41,42)/t33-,34+/m0/s1
InChIKey
XFLCMIQNOIKTSV-SZAHLOSFSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] heptadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

694.4785 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.48578 271.1
[M+Na]+ 717.46772 270.4
[M-H]- 693.47122 262.6
[M+NH4]+ 712.51232 275.6
[M+K]+ 733.44166 272.5
[M+H-H2O]+ 677.47576 261.1
[M+HCOO]- 739.47670 268.3
[M+CH3COO]- 753.49235 272.5
[M+Na-2H]- 715.45317 249.5
[M]+ 694.47795 269.5
[M]- 694.47905 269.5
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.