CID 131770199

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

Structural Information

Molecular Formula
C50H88NO10P
SMILES
CCCCCC1=CC(=C(O1)CCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC2=C(C(=C(O2)CCCCC)C)C)C
InChI
InChI=1S/C50H88NO10P/c1-6-8-24-30-44-38-41(3)46(59-44)31-26-20-16-14-15-18-22-28-34-49(52)56-39-45(40-58-62(54,55)57-37-36-51)60-50(53)35-29-23-19-13-11-10-12-17-21-27-33-48-43(5)42(4)47(61-48)32-25-9-7-2/h38,45H,6-37,39-40,51H2,1-5H3,(H,54,55)/t45-/m1/s1
InChIKey
MSZKNLRRNYTLAI-WBVITSLISA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[11-(3-methyl-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

893.61456 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 894.62184 295.3
[M+Na]+ 916.60378 305.9
[M-H]- 892.60728 290.7
[M+NH4]+ 911.64838 305.8
[M+K]+ 932.57772 304.6
[M+H-H2O]+ 876.61182 292.4
[M+HCOO]- 938.61276 307.5
[M+CH3COO]- 952.62841 316.7
[M+Na-2H]- 914.58923 273.7
[M]+ 893.61401 297.6
[M]- 893.61511 297.6
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.