CID 6483271

2-[[3-[[4-[1-cyclohexyl-5-(1h-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3,4-dimethoxyphenyl)benzoyl]amino]acetic acid

Structural Information

Molecular Formula
C38H37N7O6
SMILES
COC1=C(C=C(C=C1)C2=C(C=C(C=C2)C(=O)NCC(=O)O)COC3=CC=C(C=C3)C4=NC5=C(N4C6CCCCC6)C=CC(=C5)C7=NNN=N7)OC
InChI
InChI=1S/C38H37N7O6/c1-49-33-17-12-24(20-34(33)50-2)30-15-10-26(38(48)39-21-35(46)47)18-27(30)22-51-29-13-8-23(9-14-29)37-40-31-19-25(36-41-43-44-42-36)11-16-32(31)45(37)28-6-4-3-5-7-28/h8-20,28H,3-7,21-22H2,1-2H3,(H,39,48)(H,46,47)(H,41,42,43,44)
InChIKey
XCTDCHJWEAKKGY-UHFFFAOYSA-N
Compound name
2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3,4-dimethoxyphenyl)benzoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

687.2805 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.28778 248.6
[M+Na]+ 710.26972 249.7
[M-H]- 686.27322 258.9
[M+NH4]+ 705.31432 240.3
[M+K]+ 726.24366 243.2
[M+H-H2O]+ 670.27776 233.4
[M+HCOO]- 732.27870 256.2
[M+CH3COO]- 746.29435 250.0
[M+Na-2H]- 708.25517 243.2
[M]+ 687.27995 249.3
[M]- 687.28105 249.3
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.