CID 6483237

[3-[[4-[1-cyclohexyl-5-(1h-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)phenyl]-(4-methylpiperazin-1-yl)methanone

Structural Information

Molecular Formula
C39H40N8O3
SMILES
CN1CCN(CC1)C(=O)C2=CC(=C(C=C2)C3=CC(=CC=C3)O)COC4=CC=C(C=C4)C5=NC6=C(N5C7CCCCC7)C=CC(=C6)C8=NNN=N8
InChI
InChI=1S/C39H40N8O3/c1-45-18-20-46(21-19-45)39(49)29-12-16-34(27-6-5-9-32(48)23-27)30(22-29)25-50-33-14-10-26(11-15-33)38-40-35-24-28(37-41-43-44-42-37)13-17-36(35)47(38)31-7-3-2-4-8-31/h5-6,9-17,22-24,31,48H,2-4,7-8,18-21,25H2,1H3,(H,41,42,43,44)
InChIKey
NELWNTVILZTJPZ-UHFFFAOYSA-N
Compound name
[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)phenyl]-(4-methylpiperazin-1-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

668.3223 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.32958 248.8
[M+Na]+ 691.31152 250.1
[M-H]- 667.31502 257.9
[M+NH4]+ 686.35612 238.7
[M+K]+ 707.28546 239.2
[M+H-H2O]+ 651.31956 231.1
[M+HCOO]- 713.32050 249.7
[M+CH3COO]- 727.33615 248.4
[M+Na-2H]- 689.29697 239.8
[M]+ 668.32175 241.9
[M]- 668.32285 241.9
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.