CID 134812468

Pov-pg

Structural Information

Molecular Formula
C27H51O11P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCC=O
InChI
InChI=1S/C27H51O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-26(31)35-22-25(38-27(32)18-15-16-19-28)23-37-39(33,34)36-21-24(30)20-29/h19,24-25,29-30H,2-18,20-23H2,1H3,(H,33,34)/t24-,25+/m0/s1
InChIKey
QLZLSMOBIJWBNU-LOSJGSFVSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(5-oxopentanoyloxy)propyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

582.3169 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.32418 242.2
[M+Na]+ 605.30612 243.2
[M-H]- 581.30962 238.5
[M+NH4]+ 600.35072 248.0
[M+K]+ 621.28006 241.1
[M+H-H2O]+ 565.31416 233.5
[M+HCOO]- 627.31510 243.8
[M+CH3COO]- 641.33075 249.3
[M+Na-2H]- 603.29157 224.5
[M]+ 582.31635 240.6
[M]- 582.31745 240.6
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.