CID 56463

Pravadoline

Structural Information

Molecular Formula
C23H26N2O3
SMILES
CC1=C(C2=CC=CC=C2N1CCN3CCOCC3)C(=O)C4=CC=C(C=C4)OC
InChI
InChI=1S/C23H26N2O3/c1-17-22(23(26)18-7-9-19(27-2)10-8-18)20-5-3-4-6-21(20)25(17)12-11-24-13-15-28-16-14-24/h3-10H,11-16H2,1-2H3
InChIKey
MEUQWHZOUDZXHH-UHFFFAOYSA-N
Compound name
(4-methoxyphenyl)-[2-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

37
References

385
Patents

378.19434 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.20162 192.9
[M+Na]+ 401.18356 199.4
[M-H]- 377.18706 201.1
[M+NH4]+ 396.22816 203.0
[M+K]+ 417.15750 195.1
[M+H-H2O]+ 361.19160 182.2
[M+HCOO]- 423.19254 209.1
[M+CH3COO]- 437.20819 202.2
[M+Na-2H]- 399.16901 192.9
[M]+ 378.19379 194.9
[M]- 378.19489 194.9
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