CID 131821802

Pe-nme2(11m5/9m5)

Structural Information

Molecular Formula
C47H82NO10P
SMILES
CCCCCC1=CC(=C(O1)CCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCC2=C(C=C(O2)CCCCC)C)C
InChI
InChI=1S/C47H82NO10P/c1-7-9-21-27-41-35-39(3)44(56-41)29-23-17-13-11-12-14-19-25-31-46(49)53-37-43(38-55-59(51,52)54-34-33-48(5)6)58-47(50)32-26-20-16-15-18-24-30-45-40(4)36-42(57-45)28-22-10-8-2/h35-36,43H,7-34,37-38H2,1-6H3,(H,51,52)/t43-/m1/s1
InChIKey
LLVGVNCFUMVASL-VZUYHUTRSA-N
Compound name
[(2R)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propyl] 11-(3-methyl-5-pentylfuran-2-yl)undecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

851.5676 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 852.57488 291.5
[M+Na]+ 874.55682 304.4
[M-H]- 850.56032 289.9
[M+NH4]+ 869.60142 306.6
[M+K]+ 890.53076 302.1
[M+H-H2O]+ 834.56486 291.2
[M+HCOO]- 896.56580 304.6
[M+CH3COO]- 910.58145 310.6
[M+Na-2H]- 872.54227 272.3
[M]+ 851.56705 295.8
[M]- 851.56815 295.8
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.