CID 53480183

Chebi:185413

Structural Information

Molecular Formula
C47H86O16P2
SMILES
CCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)O[C@@H]1C([C@@H](C(C(C1O)O)O)OP(=O)(O)O)O
InChI
InChI=1S/C47H86O16P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)61-39(37-59-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56/h12,14,17-19,21,39,42-47,50-53H,3-11,13,15-16,20,22-38H2,1-2H3,(H,57,58)(H2,54,55,56)/b14-12-,19-17-,21-18-/t39-,42?,43?,44?,45?,46-,47+/m1/s1
InChIKey
REMUCMHXRIBHNE-OHOZBTRQSA-N
Compound name
[(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-icos-11-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

968.5391 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 969.54638 323.2
[M+Na]+ 991.52832 314.5
[M-H]- 967.53182 318.3
[M+NH4]+ 986.57292 324.8
[M+K]+ 1007.5023 318.6
[M+H-H2O]+ 951.53636 299.4
[M+HCOO]- 1013.5373 320.8
[M+CH3COO]- 1027.5530 312.0
[M+Na-2H]- 989.51377 291.1
[M]+ 968.53855 324.2
[M]- 968.53965 324.2
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.