CID 71296230

1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-d-myo-inositol(1-)

Structural Information

Molecular Formula
C43H83O13P
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O
InChI
InChI=1S/C43H83O13P/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/h35,38-43,46-50H,3-34H2,1-2H3,(H,51,52)/t35-,38?,39-,40+,41-,42-,43?/m1/s1
InChIKey
NEXFZIYXCPIHEF-XVQBWIJQSA-N
Compound name
[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

838.5571 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.56438 299.3
[M+Na]+ 861.54632 293.0
[M-H]- 837.54982 290.4
[M+NH4]+ 856.59092 298.3
[M+K]+ 877.52026 296.8
[M+H-H2O]+ 821.55436 285.2
[M+HCOO]- 883.55530 297.2
[M+CH3COO]- 897.57095 295.3
[M+Na-2H]- 859.53177 271.4
[M]+ 838.55655 296.0
[M]- 838.55765 296.0
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

patents stripe