CID 131770084

Pc(dime(13,5)/dime(9,5))

Structural Information

Molecular Formula
C52H93NO10P
SMILES
CCCCCC1=C(C(=C(O1)CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC2=C(C(=C(O2)CCCCC)C)C)C)C
InChI
InChI=1S/C52H92NO10P/c1-10-12-26-32-47-42(3)44(5)49(62-47)34-28-22-18-16-14-15-17-19-24-30-36-51(54)58-40-46(41-60-64(56,57)59-39-38-53(7,8)9)61-52(55)37-31-25-21-20-23-29-35-50-45(6)43(4)48(63-50)33-27-13-11-2/h46H,10-41H2,1-9H3/p+1
InChIKey
XPJVXUNQOXUGON-UHFFFAOYSA-O
Compound name
2-[[2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

922.6537 Da
Monoisotopic Mass

14.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 923.66098 305.4
[M+Na]+ 945.64292 307.7
[M+NH4]+ 940.68752 282.8
[M+K]+ 961.61686 311.3
[M-H]- 921.64642 268.0
[M+Na-2H]- 943.62837 293.6
[M]+ 922.65315 305.9
[M]- 922.65425 305.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.