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 315.1
[M+Na]+ 961.48142 307.3
[M-H]- 937.48492 311.7
[M+NH4]+ 956.52602 317.0
[M+K]+ 977.45536 310.1
[M+H-H2O]+ 921.48946 291.5
[M+HCOO]- 983.49040 314.3
[M+CH3COO]- 997.50605 306.2
[M+Na-2H]- 959.46687 284.2
[M]+ 938.49165 315.4
[M]- 938.49275 315.4
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.