CID 9930049

Vernakalant

Structural Information

Molecular Formula
C20H31NO4
SMILES
COC1=C(C=C(C=C1)CCO[C@@H]2CCCC[C@H]2N3CC[C@H](C3)O)OC
InChI
InChI=1S/C20H31NO4/c1-23-19-8-7-15(13-20(19)24-2)10-12-25-18-6-4-3-5-17(18)21-11-9-16(22)14-21/h7-8,13,16-18,22H,3-6,9-12,14H2,1-2H3/t16-,17-,18-/m1/s1
InChIKey
VBHQKCBVWWUUKN-KZNAEPCWSA-N
Compound name
(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

180
References

642
Patents

349.2253 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.23258 185.7
[M+Na]+ 372.21452 188.4
[M-H]- 348.21802 191.3
[M+NH4]+ 367.25912 198.1
[M+K]+ 388.18846 185.1
[M+H-H2O]+ 332.22256 176.5
[M+HCOO]- 394.22350 200.8
[M+CH3COO]- 408.23915 210.5
[M+Na-2H]- 370.19997 182.2
[M]+ 349.22475 183.7
[M]- 349.22585 183.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe