CID 6483268

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

Structural Information

Molecular Formula
C49H51N7O7
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)OC)OC)COC4=CC=C(C=C4)C5=NC6=C(N5C7CCCCC7)C=CC(=C6)C8=NNN=N8
InChI
InChI=1S/C49H51N7O7/c1-49(2,3)63-48(59)41(25-30-11-18-37(57)19-12-30)51-47(58)34-15-22-39(32-17-24-43(60-4)44(28-32)61-5)35(26-34)29-62-38-20-13-31(14-21-38)46-50-40-27-33(45-52-54-55-53-45)16-23-42(40)56(46)36-9-7-6-8-10-36/h11-24,26-28,36,41,57H,6-10,25,29H2,1-5H3,(H,51,58)(H,52,53,54,55)
InChIKey
WVCIYOFRUQAPCB-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]-3-(4-hydroxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

849.385 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 850.39228 274.6
[M+Na]+ 872.37422 271.0
[M-H]- 848.37772 286.8
[M+NH4]+ 867.41882 259.4
[M+K]+ 888.34816 267.2
[M+H-H2O]+ 832.38226 258.9
[M+HCOO]- 894.38320 276.8
[M+CH3COO]- 908.39885 272.7
[M+Na-2H]- 870.35967 254.2
[M]+ 849.38445 281.7
[M]- 849.38555 281.7
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.