CID 162810812

[(2r)-1-hexadecanoyloxy-3-[hydroxy-[(1s,5r)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] octadec-11-enoate

Structural Information

Molecular Formula
C43H82O16P2
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)CCCCCCCCCC=CCCCCCC
InChI
InChI=1S/C43H82O16P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)57-35(33-55-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)34-56-61(53,54)59-43-40(48)38(46)39(47)42(41(43)49)58-60(50,51)52/h13,15,35,38-43,46-49H,3-12,14,16-34H2,1-2H3,(H,53,54)(H2,50,51,52)/t35-,38?,39?,40?,41?,42-,43+/m1/s1
InChIKey
ADNOEWQILXJUAP-CILQWCOCSA-N
Compound name
[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] octadec-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

916.5078 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 917.51508 315.1
[M+Na]+ 939.49702 305.9
[M-H]- 915.50052 310.0
[M+NH4]+ 934.54162 316.0
[M+K]+ 955.47096 309.3
[M+H-H2O]+ 899.50506 291.4
[M+HCOO]- 961.50600 312.5
[M+CH3COO]- 975.52165 304.2
[M+Na-2H]- 937.48247 283.4
[M]+ 916.50725 315.4
[M]- 916.50835 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.