CID 131750487

Chebi:142271

Structural Information

Molecular Formula
C43H84O16P2
SMILES
CCCCCCCCCCCCCCCCCC(=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)CCCCCCCCCCCCCCC
InChI
InChI=1S/C43H84O16P2/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(44)55-33-35(57-37(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)34-56-61(53,54)59-43-40(48)38(46)39(47)42(41(43)49)58-60(50,51)52/h35,38-43,46-49H,3-34H2,1-2H3,(H,53,54)(H2,50,51,52)/t35-,38?,39?,40?,41?,42-,43+/m1/s1
InChIKey
FKUKFDBBDBZQON-CILQWCOCSA-N
Compound name
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

918.52344 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 919.53072 317.4
[M+Na]+ 941.51266 307.6
[M-H]- 917.51616 311.4
[M+NH4]+ 936.55726 318.0
[M+K]+ 957.48660 311.4
[M+H-H2O]+ 901.52070 293.6
[M+HCOO]- 963.52164 313.9
[M+CH3COO]- 977.53729 305.1
[M+Na-2H]- 939.49811 285.1
[M]+ 918.52289 317.8
[M]- 918.52399 317.8
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.