CID 131820879

Pe-nme(11d5/11m3)

Structural Information

Molecular Formula
C47H82NO10P
SMILES
CCCCCC1=C(C(=C(O1)CCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC)OC(=O)CCCCCCCCCCC2=C(C=C(O2)CCC)C)C)C
InChI
InChI=1S/C47H82NO10P/c1-7-9-22-29-44-39(4)40(5)45(58-44)30-24-19-15-11-12-16-20-25-31-46(49)53-36-42(37-55-59(51,52)54-34-33-48-6)57-47(50)32-26-21-17-13-10-14-18-23-28-43-38(3)35-41(56-43)27-8-2/h35,42,48H,7-34,36-37H2,1-6H3,(H,51,52)/t42-/m1/s1
InChIKey
NBRBLCWRUQNOAF-HUESYALOSA-N
Compound name
[(2R)-1-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropan-2-yl] 11-(3-methyl-5-propylfuran-2-yl)undecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

851.5676 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 852.57488 291.2
[M+Na]+ 874.55682 302.4
[M-H]- 850.56032 288.1
[M+NH4]+ 869.60142 302.7
[M+K]+ 890.53076 300.2
[M+H-H2O]+ 834.56486 289.0
[M+HCOO]- 896.56580 305.1
[M+CH3COO]- 910.58145 309.5
[M+Na-2H]- 872.54227 270.6
[M]+ 851.56705 293.9
[M]- 851.56815 293.9
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.