CID 131821780

Pe-nme2(11d5/13d5)

Structural Information

Molecular Formula
C53H94NO10P
SMILES
CCCCCC1=C(C(=C(O1)CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC2=C(C(=C(O2)CCCCC)C)C)COP(=O)(O)OCCN(C)C)C)C
InChI
InChI=1S/C53H94NO10P/c1-9-11-27-33-48-43(3)45(5)50(63-48)35-29-23-19-15-13-14-16-22-26-32-38-53(56)62-47(42-61-65(57,58)60-40-39-54(7)8)41-59-52(55)37-31-25-21-18-17-20-24-30-36-51-46(6)44(4)49(64-51)34-28-12-10-2/h47H,9-42H2,1-8H3,(H,57,58)/t47-/m1/s1
InChIKey
DZFJWJXENGFMFW-QZNUWAOFSA-N
Compound name
[(2R)-1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]propan-2-yl] 13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

935.66156 Da
Monoisotopic Mass

13.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 936.66884 317.5
[M+Na]+ 958.65078 318.4
[M+NH4]+ 953.69538 321.6
[M+K]+ 974.62472 320.3
[M-H]- 934.65428 307.3
[M+Na-2H]- 956.63623 314.0
[M]+ 935.66101 316.2
[M]- 935.66211 316.2
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.