CID 131820905

Pe-nme(13d5/11d5)

Structural Information

Molecular Formula
C52H92NO10P
SMILES
CCCCCC1=C(C(=C(O1)CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC)OC(=O)CCCCCCCCCCC2=C(C(=C(O2)CCCCC)C)C)C)C
InChI
InChI=1S/C52H92NO10P/c1-8-10-26-32-47-42(3)44(5)49(62-47)34-28-22-18-14-12-13-15-20-24-30-36-51(54)58-40-46(41-60-64(56,57)59-39-38-53-7)61-52(55)37-31-25-21-17-16-19-23-29-35-50-45(6)43(4)48(63-50)33-27-11-9-2/h46,53H,8-41H2,1-7H3,(H,56,57)/t46-/m1/s1
InChIKey
WRLVNCQAEARIFC-YACUFSJGSA-N
Compound name
[(2R)-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] 13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

921.6459 Da
Monoisotopic Mass

13.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 922.65318 307.8
[M+Na]+ 944.63512 318.0
[M-H]- 920.63862 303.4
[M+NH4]+ 939.67972 319.5
[M+K]+ 960.60906 318.3
[M+H-H2O]+ 904.64316 305.0
[M+HCOO]- 966.64410 319.9
[M+CH3COO]- 980.65975 323.3
[M+Na-2H]- 942.62057 285.2
[M]+ 921.64535 311.3
[M]- 921.64645 311.3
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.