CID 482199

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

Structural Information

Molecular Formula
C32H48N6
SMILES
C1CC[C@@H]2[C@@H](C1)NC(=N2)C3CCN(CC3)CC4=CC=C(C=C4)CN5CCC(CC5)C6=N[C@H]7CCCC[C@@H]7N6
InChI
InChI=1S/C32H48N6/c1-2-6-28-27(5-1)33-31(34-28)25-13-17-37(18-14-25)21-23-9-11-24(12-10-23)22-38-19-15-26(16-20-38)32-35-29-7-3-4-8-30(29)36-32/h9-12,25-30H,1-8,13-22H2,(H,33,34)(H,35,36)/t27-,28-,29+,30+
InChIKey
ZBDVDQWRUZXDGE-JCUIFQIWSA-N
Compound name
(3aS,7aS)-2-[1-[[4-[[4-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-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

2
References

0
Patents

516.39404 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.40132 227.8
[M+Na]+ 539.38326 223.8
[M-H]- 515.38676 230.2
[M+NH4]+ 534.42786 227.4
[M+K]+ 555.35720 213.2
[M+H-H2O]+ 499.39130 211.0
[M+HCOO]- 561.39224 222.5
[M+CH3COO]- 575.40789 226.6
[M+Na-2H]- 537.36871 214.5
[M]+ 516.39349 208.8
[M]- 516.39459 208.8
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.