CID 25195533

Darotropium

Structural Information

Molecular Formula
C24H29N2
SMILES
C[N+]1([C@@H]2CC[C@H]1CC(C2)CC(C#N)(C3=CC=CC=C3)C4=CC=CC=C4)C
InChI
InChI=1S/C24H29N2/c1-26(2)22-13-14-23(26)16-19(15-22)17-24(18-25,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,19,22-23H,13-17H2,1-2H3/q+1/t19?,22-,23+
InChIKey
BKLAJZNVMHLXAP-VKGMXUHCSA-N
Compound name
3-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

1441
Patents

345.23306 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.24034 195.5
[M+Na]+ 368.22228 203.4
[M-H]- 344.22578 200.4
[M+NH4]+ 363.26688 210.2
[M+K]+ 384.19622 186.8
[M+H-H2O]+ 328.23032 182.3
[M+HCOO]- 390.23126 206.1
[M+CH3COO]- 404.24691 216.6
[M+Na-2H]- 366.20773 198.7
[M]+ 345.23251 185.6
[M]- 345.23361 185.6
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