CID 131820932

Pe-nme(9d5/11d5)

Structural Information

Molecular Formula
C48H84NO10P
SMILES
CCCCCC1=C(C(=C(O1)CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC2=C(C(=C(O2)CCCCC)C)C)COP(=O)(O)OCCNC)C)C
InChI
InChI=1S/C48H84NO10P/c1-8-10-22-28-43-38(3)40(5)45(58-43)30-24-18-14-12-13-15-21-27-33-48(51)57-42(37-56-60(52,53)55-35-34-49-7)36-54-47(50)32-26-20-17-16-19-25-31-46-41(6)39(4)44(59-46)29-23-11-9-2/h42,49H,8-37H2,1-7H3,(H,52,53)/t42-/m1/s1
InChIKey
XFTSOQIWRXIONY-HUESYALOSA-N
Compound name
[(2R)-1-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropan-2-yl] 11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

865.5833 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 866.59058 299.6
[M+Na]+ 888.57252 301.1
[M+NH4]+ 883.61712 302.4
[M+K]+ 904.54646 301.9
[M-H]- 864.57602 290.1
[M+Na-2H]- 886.55797 297.4
[M]+ 865.58275 298.2
[M]- 865.58385 298.2
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.