CID 162805577

[(2r)-1-hexadecanoyloxy-3-[hydroxy-[(1s,5r)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] icosa-8,11,14,17-tetraenoate

Structural Information

Molecular Formula
C45H80O16P2
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C([C@@H](C(C(C1O)O)O)OP(=O)(O)O)O)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC
InChI
InChI=1S/C45H80O16P2/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)59-37(35-57-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)41(49)44(43(45)51)60-62(52,53)54/h5,7,11,13,17-18,20,22,37,40-45,48-51H,3-4,6,8-10,12,14-16,19,21,23-36H2,1-2H3,(H,55,56)(H2,52,53,54)/t37-,40?,41?,42?,43?,44-,45+/m1/s1
InChIKey
MWPBVZKXEWWZAE-XVAPLQSISA-N
Compound name
[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] icosa-8,11,14,17-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

938.4922 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 939.49948 300.2
[M+Na]+ 961.48142 298.4
[M+NH4]+ 956.52602 303.8
[M+K]+ 977.45536 300.6
[M-H]- 937.48492 295.8
[M+Na-2H]- 959.46687 298.4
[M]+ 938.49165 299.4
[M]- 938.49275 299.4
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.