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
2
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]+ 329.258736 179.9
[M+Na]+ 351.240678 182.0
[M-H]- 327.244184 186.9
[M+NH4]+ 346.285283 193.1
[M+K]+ 367.214618 168.0
[M+H-H2O]+ 311.248720 177.1
[M+HCOO]- 373.249661 200.0
[M+CH3COO]- 387.265311 206.2
[M+Na-2H]- 349.226126 190.5
[M]+ 328.25091142 178.3
[M]- 328.25200858 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