CID 3045583

1h-azepine, hexahydro-1-((4-((1-(3-oxo-3-phenylpropyl)-1h-benzimidazol-2-yl)methyl)-1-piperazinyl)acetyl)-, (z)-2-butenedioate (1:2)

Structural Information

Molecular Formula
C29H37N5O2
SMILES
C1CCCN(CC1)C(=O)CN2CCN(CC2)CC3=NC4=CC=CC=C4N3CCC(=O)C5=CC=CC=C5
InChI
InChI=1S/C29H37N5O2/c35-27(24-10-4-3-5-11-24)14-17-34-26-13-7-6-12-25(26)30-28(34)22-31-18-20-32(21-19-31)23-29(36)33-15-8-1-2-9-16-33/h3-7,10-13H,1-2,8-9,14-23H2
InChIKey
MIEBPFBUHKWYAR-UHFFFAOYSA-N
Compound name
3-[2-[[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]methyl]benzimidazol-1-yl]-1-phenylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

487.29474 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.30202 221.6
[M+Na]+ 510.28396 222.5
[M-H]- 486.28746 227.4
[M+NH4]+ 505.32856 222.9
[M+K]+ 526.25790 218.5
[M+H-H2O]+ 470.29200 205.8
[M+HCOO]- 532.29294 228.6
[M+CH3COO]- 546.30859 224.7
[M+Na-2H]- 508.26941 216.7
[M]+ 487.29419 213.7
[M]- 487.29529 213.7
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.