CID 60141

106405-64-5

Structural Information

Molecular Formula
C34H50N2O4
SMILES
CC[N+](CC)(CC1=CC=CC=C1)CC(COC2=CC(=CC=C2)OCC(C[N+](CC)(CC)CC3=CC=CC=C3)O)O
InChI
InChI=1S/C34H50N2O4/c1-5-35(6-2,23-29-16-11-9-12-17-29)25-31(37)27-39-33-20-15-21-34(22-33)40-28-32(38)26-36(7-3,8-4)24-30-18-13-10-14-19-30/h9-22,31-32,37-38H,5-8,23-28H2,1-4H3/q+2
InChIKey
VMLYIMGHPYHKRJ-UHFFFAOYSA-N
Compound name
benzyl-[3-[3-[3-[benzyl(diethyl)azaniumyl]-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-diethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

550.3771 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.38438 242.9
[M+Na]+ 573.36632 239.4
[M-H]- 549.36982 249.5
[M+NH4]+ 568.41092 245.3
[M+K]+ 589.34026 224.2
[M+H-H2O]+ 533.37436 236.2
[M+HCOO]- 595.37530 257.4
[M+CH3COO]- 609.39095 244.2
[M+Na-2H]- 571.35177 247.8
[M]+ 550.37655 244.4
[M]- 550.37765 244.4
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.