CID 131770195

Pe(monome(11,3)/monome(13,5))

Structural Information

Molecular Formula
C47H82NO10P
SMILES
CCCCCC1=CC(=C(O1)CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC2=C(C=C(O2)CCC)C)COP(=O)(O)OCCN)C
InChI
InChI=1S/C47H82NO10P/c1-5-7-22-28-42-36-40(4)45(57-42)30-24-18-14-10-8-9-11-17-21-26-32-47(50)58-43(38-55-59(51,52)54-34-33-48)37-53-46(49)31-25-20-16-13-12-15-19-23-29-44-39(3)35-41(56-44)27-6-2/h35-36,43H,5-34,37-38,48H2,1-4H3,(H,51,52)/t43-/m1/s1
InChIKey
MIRGZDGOLCASGT-VZUYHUTRSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[11-(3-methyl-5-propylfuran-2-yl)undecanoyloxy]propan-2-yl] 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

851.5676 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 852.57488 284.8
[M+Na]+ 874.55682 296.0
[M-H]- 850.56032 280.8
[M+NH4]+ 869.60142 295.0
[M+K]+ 890.53076 293.1
[M+H-H2O]+ 834.56486 282.3
[M+HCOO]- 896.56580 298.0
[M+CH3COO]- 910.58145 307.8
[M+Na-2H]- 872.54227 264.4
[M]+ 851.56705 286.6
[M]- 851.56815 286.6
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.