CID 56841894

1,3-propanediaminium, 2-hydroxy-n,n,n',n'-tetramethyl-n,n'-bis(phenylmethyl)-, dichloride

Structural Information

Molecular Formula
C21H32N2O
SMILES
C[N+](C)(CC1=CC=CC=C1)CC(C[N+](C)(C)CC2=CC=CC=C2)O
InChI
InChI=1S/C21H32N2O/c1-22(2,15-19-11-7-5-8-12-19)17-21(24)18-23(3,4)16-20-13-9-6-10-14-20/h5-14,21,24H,15-18H2,1-4H3/q+2
InChIKey
DCNPQGIRDZKDLS-UHFFFAOYSA-N
Compound name
benzyl-[3-[benzyl(dimethyl)azaniumyl]-2-hydroxypropyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

328.25146 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.25874 179.9
[M+Na]+ 351.24068 182.0
[M-H]- 327.24418 186.9
[M+NH4]+ 346.28528 193.1
[M+K]+ 367.21462 168.0
[M+H-H2O]+ 311.24872 177.0
[M+HCOO]- 373.24966 200.0
[M+CH3COO]- 387.26531 206.2
[M+Na-2H]- 349.22613 190.5
[M]+ 328.25091 178.3
[M]- 328.25201 178.3
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

patents stripe