CID 131770154

Chebi:184809

Structural Information

Molecular Formula
C51H90NO10P
SMILES
CCCCCC1=C(C(=C(O1)CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC2=C(C(=C(O2)CCCCC)C)C)COP(=O)(O)OCCN)C)C
InChI
InChI=1S/C51H90NO10P/c1-7-9-25-31-46-41(3)43(5)48(61-46)33-27-21-17-13-11-12-14-20-24-30-36-51(54)60-45(40-59-63(55,56)58-38-37-52)39-57-50(53)35-29-23-19-16-15-18-22-28-34-49-44(6)42(4)47(62-49)32-26-10-8-2/h45H,7-40,52H2,1-6H3,(H,55,56)/t45-/m1/s1
InChIKey
ITYKVNCCHSCSRQ-WBVITSLISA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]propan-2-yl] 13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

907.63025 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 908.63753 299.7
[M+Na]+ 930.61947 310.0
[M-H]- 906.62297 295.2
[M+NH4]+ 925.66407 310.4
[M+K]+ 946.59341 309.5
[M+H-H2O]+ 890.62751 296.5
[M+HCOO]- 952.62845 311.5
[M+CH3COO]- 966.64410 320.6
[M+Na-2H]- 928.60492 277.6
[M]+ 907.62970 302.1
[M]- 907.63080 302.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.