CID 6483269

Glycine, 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
C42H45N7O6
SMILES
CC(C)(C)OC(=O)CNC(=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/C42H45N7O6/c1-42(2,3)55-38(50)24-43-41(51)29-13-18-33(27-15-20-36(52-4)37(23-27)53-5)30(21-29)25-54-32-16-11-26(12-17-32)40-44-34-22-28(39-45-47-48-46-39)14-19-35(34)49(40)31-9-7-6-8-10-31/h11-23,31H,6-10,24-25H2,1-5H3,(H,43,51)(H,45,46,47,48)
InChIKey
PXPRNFIRQPYCRR-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]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

743.34314 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.35042 265.9
[M+Na]+ 766.33236 265.7
[M-H]- 742.33586 277.0
[M+NH4]+ 761.37696 256.1
[M+K]+ 782.30630 260.3
[M+H-H2O]+ 726.34040 250.5
[M+HCOO]- 788.34134 271.8
[M+CH3COO]- 802.35699 266.3
[M+Na-2H]- 764.31781 260.4
[M]+ 743.34259 268.3
[M]- 743.34369 268.3
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.