CID 86289142

1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-1d-myo-inositol(1-)

Structural Information

Molecular Formula
C45H83O13P
SMILES
CCCCCCCCCCCCCCCCCC(=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/C=C\C/C=C\CCCCC
InChI
InChI=1S/C45H83O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,37,40-45,48-52H,3-11,13,15-17,19,21-36H2,1-2H3,(H,53,54)/b14-12-,20-18-/t37-,40?,41-,42+,43-,44-,45?/m1/s1
InChIKey
KZVRAFHIKMDULK-HJCWERLXSA-N
Compound name
[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

862.5571 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 863.56438 299.8
[M+Na]+ 885.54632 297.2
[M+NH4]+ 880.59092 300.3
[M+K]+ 901.52026 299.1
[M-H]- 861.54982 290.9
[M+Na-2H]- 883.53177 296.3
[M]+ 862.55655 297.1
[M]- 862.55765 297.1
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.