CID 131820916

Pe-nme(13m5/11m5)

Structural Information

Molecular Formula
C50H88NO10P
SMILES
CCCCCC1=CC(=C(O1)CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC)OC(=O)CCCCCCCCCCC2=C(C=C(O2)CCCCC)C)C
InChI
InChI=1S/C50H88NO10P/c1-6-8-24-30-44-38-42(3)47(59-44)32-26-20-16-12-10-11-13-18-22-28-34-49(52)56-40-46(41-58-62(54,55)57-37-36-51-5)61-50(53)35-29-23-19-15-14-17-21-27-33-48-43(4)39-45(60-48)31-25-9-7-2/h38-39,46,51H,6-37,40-41H2,1-5H3,(H,54,55)/t46-/m1/s1
InChIKey
SOFWHRGJJJYVJE-YACUFSJGSA-N
Compound name
[(2R)-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[11-(3-methyl-5-pentylfuran-2-yl)undecanoyloxy]propyl] 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

893.61456 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 894.62184 299.1
[M+Na]+ 916.60378 309.9
[M-H]- 892.60728 294.3
[M+NH4]+ 911.64838 310.3
[M+K]+ 932.57772 308.4
[M+H-H2O]+ 876.61182 296.8
[M+HCOO]- 938.61276 311.7
[M+CH3COO]- 952.62841 315.6
[M+Na-2H]- 914.58923 277.4
[M]+ 893.61401 302.2
[M]- 893.61511 302.2
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.