CID 46207731

Orm-13070 c-11

Structural Information

Molecular Formula
C20H25N3O3
SMILES
[11CH3]OCC1=C(N=CC=C1)N2CCN(CC2)C[C@H]3COC4=CC=CC=C4O3
InChI
InChI=1S/C20H25N3O3/c1-24-14-16-5-4-8-21-20(16)23-11-9-22(10-12-23)13-17-15-25-18-6-2-3-7-19(18)26-17/h2-8,17H,9-15H2,1H3/t17-/m0/s1/i1-1
InChIKey
VGIYMYGMVXPMKV-GWDMYEQXSA-N
Compound name
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[3-((111C)methoxymethyl)pyridin-2-yl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

10
Patents

354.20102 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.20830 188.0
[M+Na]+ 377.19024 202.8
[M+NH4]+ 372.23484 195.3
[M+K]+ 393.16418 195.1
[M-H]- 353.19374 195.7
[M+Na-2H]- 375.17569 194.4
[M]+ 354.20047 192.4
[M]- 354.20157 192.4
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