CID 3045111

Brn 0904164

Structural Information

Molecular Formula
C28H35N3O3
SMILES
CC1=CC2=C(C=C1)O[C@H]3[C@@]2(CCC(=O)[C@H]3NC(=O)CCN4CCN(CC4)CC5=CC=CC=C5)C
InChI
InChI=1S/C28H35N3O3/c1-20-8-9-24-22(18-20)28(2)12-10-23(32)26(27(28)34-24)29-25(33)11-13-30-14-16-31(17-15-30)19-21-6-4-3-5-7-21/h3-9,18,26-27H,10-17,19H2,1-2H3,(H,29,33)/t26-,27-,28-/m1/s1
InChIKey
ZDKMIQMYORYOOX-JCYYIGJDSA-N
Compound name
N-[(4S,4aS,9bR)-8,9b-dimethyl-3-oxo-1,2,4,4a-tetrahydrodibenzofuran-4-yl]-3-(4-benzylpiperazin-1-yl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

461.26785 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.27513 216.6
[M+Na]+ 484.25707 227.8
[M+NH4]+ 479.30167 224.7
[M+K]+ 500.23101 219.7
[M-H]- 460.26057 223.2
[M+Na-2H]- 482.24252 220.9
[M]+ 461.26730 220.1
[M]- 461.26840 220.1
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.