CID 73557248

130381-14-5

Structural Information

Molecular Formula
C37H74NO16
SMILES
CCCCCCCCCCCC[N+](C)(C)CC(COCCOC1C(C(C(OC1O)COCCO)OC2C(C(C(C(O2)COCCOCCO)O)O)O)O)O
InChI
InChI=1S/C37H74NO16/c1-4-5-6-7-8-9-10-11-12-13-14-38(2,3)23-27(41)24-49-21-22-51-35-33(45)34(29(52-36(35)46)26-48-18-16-40)54-37-32(44)31(43)30(42)28(53-37)25-50-20-19-47-17-15-39/h27-37,39-46H,4-26H2,1-3H3/q+1
InChIKey
GFEABAPTHLTVHI-UHFFFAOYSA-N
Compound name
[3-[2-[2,4-dihydroxy-6-(2-hydroxyethoxymethyl)-5-[3,4,5-trihydroxy-6-[2-(2-hydroxyethoxy)ethoxymethyl]oxan-2-yl]oxyoxan-3-yl]oxyethoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

788.50073 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.50801 271.4
[M+Na]+ 811.48995 273.4
[M-H]- 787.49345 264.7
[M+NH4]+ 806.53455 276.9
[M+K]+ 827.46389 267.6
[M+H-H2O]+ 771.49799 261.5
[M+HCOO]- 833.49893 295.9
[M+CH3COO]- 847.51458 280.9
[M+Na-2H]- 809.47540 297.7
[M]+ 788.50018 281.4
[M]- 788.50128 281.4
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.