CID 6483297

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

Structural Information

Molecular Formula
C38H39N7O4S
SMILES
CC(C)(C)OC(=O)N(C)C(=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)49-37(47)44(4)36(46)26-12-16-31(27-18-19-50-23-27)28(20-26)22-48-30-14-10-24(11-15-30)35-39-32-21-25(34-40-42-43-41-34)13-17-33(32)45(35)29-8-6-5-7-9-29/h10-21,23,29H,5-9,22H2,1-4H3,(H,40,41,42,43)
InChIKey
FBARYGKQRJBYEF-UHFFFAOYSA-N
Compound name
tert-butyl N-[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]-N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

689.27844 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.28572 251.0
[M+Na]+ 712.26766 254.5
[M-H]- 688.27116 265.3
[M+NH4]+ 707.31226 247.8
[M+K]+ 728.24160 249.5
[M+H-H2O]+ 672.27570 240.5
[M+HCOO]- 734.27664 258.3
[M+CH3COO]- 748.29229 254.6
[M+Na-2H]- 710.25311 244.5
[M]+ 689.27789 256.1
[M]- 689.27899 256.1
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.