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 215.5
[M+Na]+ 484.25707 218.3
[M-H]- 460.26057 222.7
[M+NH4]+ 479.30167 224.3
[M+K]+ 500.23101 212.9
[M+H-H2O]+ 444.26511 203.6
[M+HCOO]- 506.26605 224.9
[M+CH3COO]- 520.28170 221.1
[M+Na-2H]- 482.24252 212.8
[M]+ 461.26730 211.4
[M]- 461.26840 211.4
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.