CID 497650

(3ar,7ar)-2-[1-[[4-[[4-[(3as,7ar)-3a,4,5,6,7,7a-hexahydro-3h-indol-2-yl]-1-piperidyl]methyl]phenyl]methyl]-4-piperidyl]-3a,4,5,6,7,7a-hexahydro-1h-benzimidazole

Structural Information

Molecular Formula
C33H49N5
SMILES
C1CC[C@@H]2[C@@H](C1)CC(=N2)C3CCN(CC3)CC4=CC=C(C=C4)CN5CCC(CC5)C6=N[C@@H]7CCCC[C@H]7N6
InChI
InChI=1S/C33H49N5/c1-2-6-29-28(5-1)21-32(34-29)26-13-17-37(18-14-26)22-24-9-11-25(12-10-24)23-38-19-15-27(16-20-38)33-35-30-7-3-4-8-31(30)36-33/h9-12,26-31H,1-8,13-23H2,(H,35,36)/t28-,29+,30+,31+/m0/s1
InChIKey
DKYGGYFTIVGJJG-UJOGNLFBSA-N
Compound name
(3aR,7aR)-2-[1-[[4-[[4-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-3H-indol-2-yl]piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

515.3988 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.40608 229.3
[M+Na]+ 538.38802 225.1
[M-H]- 514.39152 233.9
[M+NH4]+ 533.43262 230.8
[M+K]+ 554.36196 215.1
[M+H-H2O]+ 498.39606 212.5
[M+HCOO]- 560.39700 226.3
[M+CH3COO]- 574.41265 228.8
[M+Na-2H]- 536.37347 215.6
[M]+ 515.39825 211.3
[M]- 515.39935 211.3
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

No patent data available for this compound.