CID 131770147

Pe(dime(11,3)/dime(9,5))

Structural Information

Molecular Formula
C45H78NO10P
SMILES
CCCCCC1=C(C(=C(O1)CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC2=C(C(=C(O2)CCC)C)C)COP(=O)(O)OCCN)C)C
InChI
InChI=1S/C45H78NO10P/c1-7-9-20-26-41-37(5)38(6)43(56-41)28-22-17-14-15-19-24-30-45(48)54-39(34-53-57(49,50)52-32-31-46)33-51-44(47)29-23-18-13-11-10-12-16-21-27-42-36(4)35(3)40(55-42)25-8-2/h39H,7-34,46H2,1-6H3,(H,49,50)/t39-/m1/s1
InChIKey
VSHHKILRKUXFOP-LDLOPFEMSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propyl] 11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

823.5363 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 824.54358 285.8
[M+Na]+ 846.52552 287.9
[M+NH4]+ 841.57012 288.5
[M+K]+ 862.49946 288.3
[M-H]- 822.52902 277.6
[M+Na-2H]- 844.51097 284.9
[M]+ 823.53575 284.7
[M]- 823.53685 284.7
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.