CID 6483256

Tert-butyl 2-[[4-(3-chloro-4-fluoro-phenyl)-3-[[4-[1-cyclohexyl-5-(1h-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate

Structural Information

Molecular Formula
C47H45ClFN7O5
SMILES
CC(C)(C)OC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C2=CC(=C(C=C2)C3=CC(=C(C=C3)F)Cl)COC4=CC=C(C=C4)C5=NC6=C(N5C7CCCCC7)C=CC(=C6)C8=NNN=N8
InChI
InChI=1S/C47H45ClFN7O5/c1-47(2,3)61-46(59)41(23-28-9-16-35(57)17-10-28)51-45(58)32-13-20-37(30-14-21-39(49)38(48)25-30)33(24-32)27-60-36-18-11-29(12-19-36)44-50-40-26-31(43-52-54-55-53-43)15-22-42(40)56(44)34-7-5-4-6-8-34/h9-22,24-26,34,41,57H,4-8,23,27H2,1-3H3,(H,51,58)(H,52,53,54,55)
InChIKey
XTEPWCCOKLCYOB-UHFFFAOYSA-N
Compound name
tert-butyl 2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

841.3155 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 842.32278 273.9
[M+Na]+ 864.30472 273.3
[M-H]- 840.30822 284.9
[M+NH4]+ 859.34932 260.4
[M+K]+ 880.27866 266.3
[M+H-H2O]+ 824.31276 257.0
[M+HCOO]- 886.31370 271.6
[M+CH3COO]- 900.32935 272.3
[M+Na-2H]- 862.29017 266.4
[M]+ 841.31495 274.6
[M]- 841.31605 274.6
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.