CID 6473725

Plant phosphatidylinositol-ppi

Structural Information

Molecular Formula
C43H79O13P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@H]([C@H](C([C@H]([C@@H]1O)O)O)O)O)OC(=O)CCCCCC/C=C\C/C=C\CCCCCC
InChI
InChI=1S/C43H79O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,18,20,35,38-43,46-50H,3-12,14,16-17,19,21-34H2,1-2H3,(H,51,52)/b15-13-,20-18-/t35-,38?,39-,40+,41+,42+,43?/m1/s1
InChIKey
MJDVUNHVIDZLFE-LUVMZQEZSA-N
Compound name
[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (8Z,11Z)-octadeca-8,11-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

834.5258 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 835.53308 294.5
[M+Na]+ 857.51502 289.4
[M-H]- 833.51852 287.3
[M+NH4]+ 852.55962 294.2
[M+K]+ 873.48896 292.3
[M+H-H2O]+ 817.52306 280.6
[M+HCOO]- 879.52400 294.2
[M+CH3COO]- 893.53965 293.4
[M+Na-2H]- 855.50047 267.7
[M]+ 834.52525 290.8
[M]- 834.52635 290.8
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.