CID 52926584

Pg(18:0/21:0)

Structural Information

Molecular Formula
C45H89O10P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C45H89O10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-45(49)55-43(41-54-56(50,51)53-39-42(47)38-46)40-52-44(48)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h42-43,46-47H,3-41H2,1-2H3,(H,50,51)/t42-,43+/m0/s1
InChIKey
KRMINZHEXGIGAW-WZYYJWNZSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

820.6193 Da
Monoisotopic Mass

16.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.62658 300.3
[M+Na]+ 843.60852 298.0
[M-H]- 819.61202 288.4
[M+NH4]+ 838.65312 304.7
[M+K]+ 859.58246 303.9
[M+H-H2O]+ 803.61656 289.5
[M+HCOO]- 865.61750 294.0
[M+CH3COO]- 879.63315 295.8
[M+Na-2H]- 841.59397 275.1
[M]+ 820.61875 299.9
[M]- 820.61985 299.9
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.