CID 52926467

Pg(16:1(9z)/13:0)

Structural Information

Molecular Formula
C35H67O10P
SMILES
CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C35H67O10P/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-34(38)42-30-33(31-44-46(40,41)43-29-32(37)28-36)45-35(39)27-25-23-21-18-14-12-10-8-6-4-2/h13,15,32-33,36-37H,3-12,14,16-31H2,1-2H3,(H,40,41)/b15-13-/t32-,33+/m0/s1
InChIKey
NIUAUCRTWOMHFN-HLTILMCNSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-tridecanoyloxypropyl] (Z)-hexadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

678.4472 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.45448 265.5
[M+Na]+ 701.43642 265.6
[M-H]- 677.43992 258.2
[M+NH4]+ 696.48102 270.3
[M+K]+ 717.41036 266.8
[M+H-H2O]+ 661.44446 255.7
[M+HCOO]- 723.44540 264.0
[M+CH3COO]- 737.46105 268.6
[M+Na-2H]- 699.42187 244.8
[M]+ 678.44665 263.7
[M]- 678.44775 263.7
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.