CID 134812470

Pob-pg

Structural Information

Molecular Formula
C26H49O11P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCC=O
InChI
InChI=1S/C26H49O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-25(30)34-21-24(37-26(31)17-15-18-27)22-36-38(32,33)35-20-23(29)19-28/h18,23-24,28-29H,2-17,19-22H2,1H3,(H,32,33)/t23-,24+/m0/s1
InChIKey
MBNLAPPJYIHHCH-BJKOFHAPSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(4-oxobutanoyloxy)propyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

568.3013 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.30858 238.7
[M+Na]+ 591.29052 239.8
[M-H]- 567.29402 235.4
[M+NH4]+ 586.33512 244.5
[M+K]+ 607.26446 237.3
[M+H-H2O]+ 551.29856 230.1
[M+HCOO]- 613.29950 240.7
[M+CH3COO]- 627.31515 246.5
[M+Na-2H]- 589.27597 221.4
[M]+ 568.30075 237.0
[M]- 568.30185 237.0
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.