CID 131820874

Pe-nme(11d3/9d3)

Structural Information

Molecular Formula
C44H76NO10P
SMILES
CCCC1=C(C(=C(O1)CCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC)OC(=O)CCCCCCCCC2=C(C(=C(O2)CCC)C)C)C)C
InChI
InChI=1S/C44H76NO10P/c1-8-24-39-34(3)36(5)41(54-39)26-20-16-12-10-11-13-18-22-28-43(46)50-32-38(33-52-56(48,49)51-31-30-45-7)53-44(47)29-23-19-15-14-17-21-27-42-37(6)35(4)40(55-42)25-9-2/h38,45H,8-33H2,1-7H3,(H,48,49)/t38-/m1/s1
InChIKey
VLWKNVQPFYOSEW-KXQOOQHDSA-N
Compound name
[(2R)-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] 11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

809.5207 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 810.52798 287.4
[M+Na]+ 832.50992 289.3
[M+NH4]+ 827.55452 290.4
[M+K]+ 848.48386 289.4
[M-H]- 808.51342 279.2
[M+Na-2H]- 830.49537 286.4
[M]+ 809.52015 286.3
[M]- 809.52125 286.3
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.