CID 6483300

1h-indole-2-propanoic acid, a-[[3-[[4-[1-cyclohexyl-5-(1h-tetrazol-5-yl)-1h-benzimidazol-2-yl]phenoxy]methyl]-4-(3-thienyl)benzoyl]amino]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C47H46N8O4S
SMILES
CC(C)(C)OC(=O)C(CC1=CC2=CC=CC=C2N1)NC(=O)C3=CC(=C(C=C3)C4=CSC=C4)COC5=CC=C(C=C5)C6=NC7=C(N6C8CCCCC8)C=CC(=C7)C9=NNN=N9
InChI
InChI=1S/C47H46N8O4S/c1-47(2,3)59-46(57)41(26-35-24-30-9-7-8-12-39(30)48-35)50-45(56)32-15-19-38(33-21-22-60-28-33)34(23-32)27-58-37-17-13-29(14-18-37)44-49-40-25-31(43-51-53-54-52-43)16-20-42(40)55(44)36-10-5-4-6-11-36/h7-9,12-25,28,36,41,48H,4-6,10-11,26-27H2,1-3H3,(H,50,56)(H,51,52,53,54)
InChIKey
WBTSPTJGQZTOJS-UHFFFAOYSA-N
Compound name
tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]-3-(1H-indol-2-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

818.33624 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.34352 251.7
[M+Na]+ 841.32546 252.9
[M-H]- 817.32896 267.4
[M+NH4]+ 836.37006 244.0
[M+K]+ 857.29940 248.1
[M+H-H2O]+ 801.33350 243.6
[M+HCOO]- 863.33444 255.8
[M+CH3COO]- 877.35009 253.4
[M+Na-2H]- 839.31091 244.9
[M]+ 818.33569 256.1
[M]- 818.33679 256.1
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.