CID 8277

Ambutonium

Structural Information

Molecular Formula
C20H27N2O
SMILES
CC[N+](C)(C)CCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N
InChI
InChI=1S/C20H26N2O/c1-4-22(2,3)16-15-20(19(21)23,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,4,15-16H2,1-3H3,(H-,21,23)/p+1
InChIKey
KFZMXOLSYABOSE-UHFFFAOYSA-O
Compound name
(4-amino-4-oxo-3,3-diphenylbutyl)-ethyl-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

296
Patents

311.21234 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.21962 175.5
[M+Na]+ 334.20156 178.7
[M-H]- 310.20506 182.3
[M+NH4]+ 329.24616 189.4
[M+K]+ 350.17550 169.6
[M+H-H2O]+ 294.20960 170.1
[M+HCOO]- 356.21054 196.5
[M+CH3COO]- 370.22619 207.6
[M+Na-2H]- 332.18701 183.5
[M]+ 311.21179 173.6
[M]- 311.21289 173.6
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