CID 162924820

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

Structural Information

Molecular Formula
C45H82O16P2
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=CCCCCC
InChI
InChI=1S/C45H82O16P2/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/h11,13,17-18,20,22,37,40-45,48-51H,3-10,12,14-16,19,21,23-36H2,1-2H3,(H,55,56)(H2,52,53,54)/t37-,40?,41?,42?,43?,44-,45+/m1/s1
InChIKey
KGCZGJHMHNLZHF-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-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

940.5078 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 941.51508 317.1
[M+Na]+ 963.49702 308.7
[M-H]- 939.50052 312.9
[M+NH4]+ 958.54162 318.6
[M+K]+ 979.47096 312.0
[M+H-H2O]+ 923.50506 293.4
[M+HCOO]- 985.50600 315.4
[M+CH3COO]- 999.52165 307.1
[M+Na-2H]- 961.48247 285.7
[M]+ 940.50725 317.5
[M]- 940.50835 317.5
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.