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 312.5
[M+Na]+ 958.65078 324.1
[M-H]- 934.65428 309.7
[M+NH4]+ 953.69538 328.0
[M+K]+ 974.62472 325.1
[M+H-H2O]+ 918.65882 311.3
[M+HCOO]- 980.65976 323.4
[M+CH3COO]- 994.67541 328.1
[M+Na-2H]- 956.63623 290.9
[M]+ 935.66101 317.7
[M]- 935.66211 317.7
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.