CID 131820907

Pe-nme(13d5/11m5)

Structural Information

Molecular Formula
C51H90NO10P
SMILES
CCCCCC1=CC(=C(O1)CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC2=C(C(=C(O2)CCCCC)C)C)COP(=O)(O)OCCNC)C
InChI
InChI=1S/C51H90NO10P/c1-7-9-25-31-45-39-42(3)47(60-45)32-27-21-17-15-16-20-24-30-36-51(54)61-46(41-59-63(55,56)58-38-37-52-6)40-57-50(53)35-29-23-19-14-12-11-13-18-22-28-34-49-44(5)43(4)48(62-49)33-26-10-8-2/h39,46,52H,7-38,40-41H2,1-6H3,(H,55,56)/t46-/m1/s1
InChIKey
BFLVJTPIYOHVRD-YACUFSJGSA-N
Compound name
[(2R)-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[11-(3-methyl-5-pentylfuran-2-yl)undecanoyloxy]propyl] 13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

907.63025 Da
Monoisotopic Mass

12.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 908.63753 303.5
[M+Na]+ 930.61947 314.0
[M-H]- 906.62297 298.9
[M+NH4]+ 925.66407 314.9
[M+K]+ 946.59341 313.4
[M+H-H2O]+ 890.62751 300.9
[M+HCOO]- 952.62845 315.8
[M+CH3COO]- 966.64410 319.5
[M+Na-2H]- 928.60492 281.3
[M]+ 907.62970 306.7
[M]- 907.63080 306.7
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.