CID 6483233

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

Structural Information

Molecular Formula
C39H39N7O6
SMILES
CC(C(=O)O)NC(=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/C39H39N7O6/c1-23(39(48)49)40-38(47)27-11-16-31(25-13-18-34(50-2)35(21-25)51-3)28(19-27)22-52-30-14-9-24(10-15-30)37-41-32-20-26(36-42-44-45-43-36)12-17-33(32)46(37)29-7-5-4-6-8-29/h9-21,23,29H,4-8,22H2,1-3H3,(H,40,47)(H,48,49)(H,42,43,44,45)
InChIKey
VLBBKXINAOHKCJ-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]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

701.2962 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.30348 250.8
[M+Na]+ 724.28542 251.0
[M-H]- 700.28892 261.1
[M+NH4]+ 719.33002 241.8
[M+K]+ 740.25936 245.2
[M+H-H2O]+ 684.29346 236.0
[M+HCOO]- 746.29440 257.2
[M+CH3COO]- 760.31005 251.8
[M+Na-2H]- 722.27087 244.3
[M]+ 701.29565 251.3
[M]- 701.29675 251.3
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.