CID 162810129

[(2r)-1-hexadecanoyloxy-3-[hydroxy-[(1s,5r)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] docosa-10,13,16,19-tetraenoate

Structural Information

Molecular Formula
C47H84O16P2
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)CCCCCCCCC=CCC=CCC=CCC=CCC
InChI
InChI=1S/C47H84O16P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(49)61-39(37-59-40(48)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56/h5,7,11,13,17-18,20-21,39,42-47,50-53H,3-4,6,8-10,12,14-16,19,22-38H2,1-2H3,(H,57,58)(H2,54,55,56)/t39-,42?,43?,44?,45?,46-,47+/m1/s1
InChIKey
OXBDQZJHLRKLND-CSDMGBHBSA-N
Compound name
[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] docosa-10,13,16,19-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

966.52344 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 967.53072 321.2
[M+Na]+ 989.51266 313.1
[M-H]- 965.51616 317.1
[M+NH4]+ 984.55726 323.1
[M+K]+ 1005.4866 316.7
[M+H-H2O]+ 949.52070 297.4
[M+HCOO]- 1011.5216 319.6
[M+CH3COO]- 1025.5373 311.0
[M+Na-2H]- 987.49811 289.6
[M]+ 966.52289 322.0
[M]- 966.52399 322.0
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.