CID 6483284

1h-pyrrole-1-carboxylic acid, 2-[4-carboxy-2-[[4-[1-cyclohexyl-5-(1h-tetrazol-5-yl)-1h-benzimidazol-2-yl]phenoxy]methyl]phenyl]-, 1-(1,1-dimethylethyl) ester

Structural Information

Molecular Formula
C37H37N7O5
SMILES
CC(C)(C)OC(=O)N1C=CC=C1C2=C(C=C(C=C2)C(=O)O)COC3=CC=C(C=C3)C4=NC5=C(N4C6CCCCC6)C=CC(=C5)C7=NNN=N7
InChI
InChI=1S/C37H37N7O5/c1-37(2,3)49-36(47)43-19-7-10-31(43)29-17-13-25(35(45)46)20-26(29)22-48-28-15-11-23(12-16-28)34-38-30-21-24(33-39-41-42-40-33)14-18-32(30)44(34)27-8-5-4-6-9-27/h7,10-21,27H,4-6,8-9,22H2,1-3H3,(H,45,46)(H,39,40,41,42)
InChIKey
LEUOJRKGGCKHLG-UHFFFAOYSA-N
Compound name
3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

659.28564 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.29292 244.2
[M+Na]+ 682.27486 247.3
[M-H]- 658.27836 255.3
[M+NH4]+ 677.31946 238.6
[M+K]+ 698.24880 241.0
[M+H-H2O]+ 642.28290 231.5
[M+HCOO]- 704.28384 250.8
[M+CH3COO]- 718.29949 246.9
[M+Na-2H]- 680.26031 237.0
[M]+ 659.28509 245.8
[M]- 659.28619 245.8
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.