CID 6483224

Tert-butyl 3-(4-tert-butoxyphenyl)-2-[[3-[[4-[1-cyclohexyl-5-(1h-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]propanoate

Structural Information

Molecular Formula
C45H51N7O5
SMILES
CC(C)(C)OC1=CC=C(C=C1)CC(C(=O)OC(C)(C)C)NC(=O)C2=CC=CC(=C2)COC3=CC=C(C=C3)C4=NC5=C(N4C6CCCCC6)C=CC(=C5)C7=NNN=N7
InChI
InChI=1S/C45H51N7O5/c1-44(2,3)56-36-20-15-29(16-21-36)26-38(43(54)57-45(4,5)6)47-42(53)33-12-10-11-30(25-33)28-55-35-22-17-31(18-23-35)41-46-37-27-32(40-48-50-51-49-40)19-24-39(37)52(41)34-13-8-7-9-14-34/h10-12,15-25,27,34,38H,7-9,13-14,26,28H2,1-6H3,(H,47,53)(H,48,49,50,51)
InChIKey
NCDANESHKSQRIC-UHFFFAOYSA-N
Compound name
tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

769.39514 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 770.40242 268.9
[M+Na]+ 792.38436 266.1
[M-H]- 768.38786 279.2
[M+NH4]+ 787.42896 257.8
[M+K]+ 808.35830 261.0
[M+H-H2O]+ 752.39240 254.1
[M+HCOO]- 814.39334 271.5
[M+CH3COO]- 828.40899 268.0
[M+Na-2H]- 790.36981 264.5
[M]+ 769.39459 269.2
[M]- 769.39569 269.2
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.