CID 44182694

Dsp-1053

Structural Information

Molecular Formula
C26H32BrNO4
SMILES
COCCOC1=C(C=CC(=C1)CC2CCN(CC2)CCC3=CC4=C(C=C3)OCCC4=O)Br
InChI
InChI=1S/C26H32BrNO4/c1-30-14-15-32-26-18-21(2-4-23(26)27)16-20-7-11-28(12-8-20)10-6-19-3-5-25-22(17-19)24(29)9-13-31-25/h2-5,17-18,20H,6-16H2,1H3
InChIKey
ZSVLGHSNQJYODD-UHFFFAOYSA-N
Compound name
6-[2-[4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

25
Patents

501.15146 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.15874 218.9
[M+Na]+ 524.14068 224.0
[M-H]- 500.14418 228.4
[M+NH4]+ 519.18528 227.3
[M+K]+ 540.11462 213.3
[M+H-H2O]+ 484.14872 214.0
[M+HCOO]- 546.14966 229.0
[M+CH3COO]- 560.16531 235.8
[M+Na-2H]- 522.12613 218.3
[M]+ 501.15091 236.9
[M]- 501.15201 236.9
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