CID 162802168

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

Structural Information

Molecular Formula
C45H86O16P2
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=CCCCCCCCC
InChI
InChI=1S/C45H86O16P2/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/h17-18,37,40-45,48-51H,3-16,19-36H2,1-2H3,(H,55,56)(H2,52,53,54)/t37-,40?,41?,42?,43?,44-,45+/m1/s1
InChIKey
CQUTWGGAXSGBCU-XVAPLQSISA-N
Compound name
[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] icos-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

944.5391 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 945.54638 321.3
[M+Na]+ 967.52832 311.8
[M-H]- 943.53182 315.5
[M+NH4]+ 962.57292 322.3
[M+K]+ 983.50226 316.0
[M+H-H2O]+ 927.53636 297.5
[M+HCOO]- 989.53730 318.0
[M+CH3COO]- 1003.5530 309.0
[M+Na-2H]- 965.51377 288.9
[M]+ 944.53855 322.2
[M]- 944.53965 322.2
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.