CID 6483299

Glycine, n-[3-[[4-[1-cyclohexyl-5-(1h-tetrazol-5-yl)-1h-benzimidazol-2-yl]phenoxy]methyl]-4-(3-thienyl)benzoyl]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C38H39N7O4S
SMILES
CC(C)(C)OC(=O)CNC(=O)C1=CC(=C(C=C1)C2=CSC=C2)COC3=CC=C(C=C3)C4=NC5=C(N4C6CCCCC6)C=CC(=C5)C7=NNN=N7
InChI
InChI=1S/C38H39N7O4S/c1-38(2,3)49-34(46)21-39-37(47)26-11-15-31(27-17-18-50-23-27)28(19-26)22-48-30-13-9-24(10-14-30)36-40-32-20-25(35-41-43-44-42-35)12-16-33(32)45(36)29-7-5-4-6-8-29/h9-20,23,29H,4-8,21-22H2,1-3H3,(H,39,47)(H,41,42,43,44)
InChIKey
RFDWRVOAAHQFFL-UHFFFAOYSA-N
Compound name
tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

689.27844 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.28572 249.6
[M+Na]+ 712.26766 253.1
[M-H]- 688.27116 262.6
[M+NH4]+ 707.31226 245.9
[M+K]+ 728.24160 246.9
[M+H-H2O]+ 672.27570 239.2
[M+HCOO]- 734.27664 256.6
[M+CH3COO]- 748.29229 252.8
[M+Na-2H]- 710.25311 243.8
[M]+ 689.27789 253.7
[M]- 689.27899 253.7
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.