CID 131820919

Pe-nme(13m5/9d3)

Structural Information

Molecular Formula
C47H82NO10P
SMILES
CCCCCC1=CC(=C(O1)CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC)OC(=O)CCCCCCCCC2=C(C(=C(O2)CCC)C)C)C
InChI
InChI=1S/C47H82NO10P/c1-7-9-22-28-41-35-38(3)43(56-41)29-23-18-14-12-10-11-13-15-20-25-31-46(49)53-36-42(37-55-59(51,52)54-34-33-48-6)57-47(50)32-26-21-17-16-19-24-30-45-40(5)39(4)44(58-45)27-8-2/h35,42,48H,7-34,36-37H2,1-6H3,(H,51,52)/t42-/m1/s1
InChIKey
YNBYJYWRUHMHEL-HUESYALOSA-N
Compound name
[(2R)-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate
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 294.9
[M+Na]+ 874.55682 296.9
[M+NH4]+ 869.60142 298.0
[M+K]+ 890.53076 297.6
[M-H]- 850.56032 285.6
[M+Na-2H]- 872.54227 293.2
[M]+ 851.56705 293.7
[M]- 851.56815 293.7
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.