CID 126787

Cerm 11956

Structural Information

Molecular Formula
C25H34N2O3
SMILES
CCC(C)OCC(CN(CC1=CC=CC=C1)C2=CC3=C(C=C2)OCO3)N4CCCC4
InChI
InChI=1S/C25H34N2O3/c1-3-20(2)28-18-23(26-13-7-8-14-26)17-27(16-21-9-5-4-6-10-21)22-11-12-24-25(15-22)30-19-29-24/h4-6,9-12,15,20,23H,3,7-8,13-14,16-19H2,1-2H3
InChIKey
ZOLZLONOVWCZEV-UHFFFAOYSA-N
Compound name
N-benzyl-N-(3-butan-2-yloxy-2-pyrrolidin-1-ylpropyl)-1,3-benzodioxol-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

50
Patents

410.25696 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.264236 203.6
[M+Na]+ 433.246178 203.9
[M-H]- 409.249684 213.5
[M+NH4]+ 428.290783 213.6
[M+K]+ 449.220118 203.3
[M+H-H2O]+ 393.254220 194.3
[M+HCOO]- 455.255161 219.3
[M+CH3COO]- 469.270811 229.0
[M+Na-2H]- 431.231626 200.3
[M]+ 410.25641142 205.3
[M]- 410.25750858 205.3
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

No patent data available for this compound.