CID 39336

42882-49-5

Structural Information

Molecular Formula
C27H36N2O2
SMILES
C1CCC2=C(CC1)C=C(C=C2)C(=O)CN(CCCN3CCOCC3)CC4=CC=CC=C4
InChI
InChI=1S/C27H36N2O2/c30-27(26-13-12-24-10-5-2-6-11-25(24)20-26)22-29(21-23-8-3-1-4-9-23)15-7-14-28-16-18-31-19-17-28/h1,3-4,8-9,12-13,20H,2,5-7,10-11,14-19,21-22H2
InChIKey
WUMXMKNVAKMHGZ-UHFFFAOYSA-N
Compound name
2-[benzyl(3-morpholin-4-ylpropyl)amino]-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.27768 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.28496 204.5
[M+Na]+ 443.26690 202.5
[M-H]- 419.27040 212.9
[M+NH4]+ 438.31150 211.0
[M+K]+ 459.24084 202.9
[M+H-H2O]+ 403.27494 193.8
[M+HCOO]- 465.27588 216.8
[M+CH3COO]- 479.29153 209.9
[M+Na-2H]- 441.25235 204.2
[M]+ 420.27713 197.4
[M]- 420.27823 197.4
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.