CID 128812

1,2-dioctanoyl-sn-glycero-3-phospho-1d-myo-inositol(1-)

Structural Information

Molecular Formula
C25H47O13P
SMILES
CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCC
InChI
InChI=1S/C25H47O13P/c1-3-5-7-9-11-13-18(26)35-15-17(37-19(27)14-12-10-8-6-4-2)16-36-39(33,34)38-25-23(31)21(29)20(28)22(30)24(25)32/h17,20-25,28-32H,3-16H2,1-2H3,(H,33,34)/t17-,20?,21-,22+,23-,24-,25?/m1/s1
InChIKey
UPUKKDCTWWVPCJ-NUPIXEBLSA-N
Compound name
[(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

20
Patents

586.27545 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.28273 239.4
[M+Na]+ 609.26467 237.8
[M+NH4]+ 604.30927 240.7
[M+K]+ 625.23861 236.3
[M-H]- 585.26817 235.6
[M+Na-2H]- 607.25012 241.5
[M]+ 586.27490 237.6
[M]- 586.27600 237.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe