CID 5771758

Pi(16:0/18:1(9z))

Structural Information

Molecular Formula
C43H81O13P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1C([C@@H](C(C(C1O)O)O)O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C43H81O13P/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/h17-18,35,38-43,46-50H,3-16,19-34H2,1-2H3,(H,51,52)/b18-17-/t35-,38?,39-,40?,41?,42?,43?/m1/s1
InChIKey
PDLAMJKMOKWLAJ-PVPULFMTSA-N
Compound name
[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

46
Patents

836.5415 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.54878 296.9
[M+Na]+ 859.53072 291.1
[M-H]- 835.53422 288.8
[M+NH4]+ 854.57532 296.2
[M+K]+ 875.50466 294.5
[M+H-H2O]+ 819.53876 282.9
[M+HCOO]- 881.53970 295.6
[M+CH3COO]- 895.55535 294.4
[M+Na-2H]- 857.51617 269.5
[M]+ 836.54095 293.4
[M]- 836.54205 293.4
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.