CID 6483267

Alanine, n-[[2-[[4-[1-cyclohexyl-5-(1h-tetrazol-5-yl)-1h-benzimidazol-2-yl]phenoxy]methyl]-3',4'-dimethoxy[1,1'-biphenyl]-4-yl]carbonyl]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C43H47N7O6
SMILES
CC(C(=O)OC(C)(C)C)NC(=O)C1=CC(=C(C=C1)C2=CC(=C(C=C2)OC)OC)COC3=CC=C(C=C3)C4=NC5=C(N4C6CCCCC6)C=CC(=C5)C7=NNN=N7
InChI
InChI=1S/C43H47N7O6/c1-26(42(52)56-43(2,3)4)44-41(51)30-14-19-34(28-16-21-37(53-5)38(24-28)54-6)31(22-30)25-55-33-17-12-27(13-18-33)40-45-35-23-29(39-46-48-49-47-39)15-20-36(35)50(40)32-10-8-7-9-11-32/h12-24,26,32H,7-11,25H2,1-6H3,(H,44,51)(H,46,47,48,49)
InChIKey
GUWKJPRIHNCGAZ-UHFFFAOYSA-N
Compound name
tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3,4-dimethoxyphenyl)benzoyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

757.35876 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 758.36604 267.4
[M+Na]+ 780.34798 266.4
[M-H]- 756.35148 278.4
[M+NH4]+ 775.39258 256.9
[M+K]+ 796.32192 261.7
[M+H-H2O]+ 740.35602 252.4
[M+HCOO]- 802.35696 272.2
[M+CH3COO]- 816.37261 267.4
[M+Na-2H]- 778.33343 261.0
[M]+ 757.35821 269.7
[M]- 757.35931 269.7
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.