CID 131820878

Pe-nme(11d5/11d5)

Structural Information

Molecular Formula
C50H88NO10P
SMILES
CCCCCC1=C(C(=C(O1)CCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC)OC(=O)CCCCCCCCCCC2=C(C(=C(O2)CCCCC)C)C)C)C
InChI
InChI=1S/C50H88NO10P/c1-8-10-24-30-45-40(3)42(5)47(60-45)32-26-20-16-12-14-18-22-28-34-49(52)56-38-44(39-58-62(54,55)57-37-36-51-7)59-50(53)35-29-23-19-15-13-17-21-27-33-48-43(6)41(4)46(61-48)31-25-11-9-2/h44,51H,8-39H2,1-7H3,(H,54,55)/t44-/m1/s1
InChIKey
HXQQVTOUPVBTOP-USYZEHPZSA-N
Compound name
[(2R)-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] 11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

893.61456 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 894.62184 301.8
[M+Na]+ 916.60378 312.3
[M-H]- 892.60728 298.1
[M+NH4]+ 911.64838 313.5
[M+K]+ 932.57772 311.8
[M+H-H2O]+ 876.61182 299.1
[M+HCOO]- 938.61276 314.6
[M+CH3COO]- 952.62841 318.4
[M+Na-2H]- 914.58923 279.9
[M]+ 893.61401 304.9
[M]- 893.61511 304.9
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.