CID 6483247

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

Structural Information

Molecular Formula
C36H33N7O5
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C4=NNN=N4)N=C2C5=CC=C(C=C5)OCC6=C(C=CC(=C6)C(=O)NCC(=O)O)C7=CC(=CC=C7)O
InChI
InChI=1S/C36H33N7O5/c44-28-8-4-5-23(18-28)30-15-11-25(36(47)37-20-33(45)46)17-26(30)21-48-29-13-9-22(10-14-29)35-38-31-19-24(34-39-41-42-40-34)12-16-32(31)43(35)27-6-2-1-3-7-27/h4-5,8-19,27,44H,1-3,6-7,20-21H2,(H,37,47)(H,45,46)(H,39,40,41,42)
InChIKey
CADLOZBKGLENJJ-UHFFFAOYSA-N
Compound name
2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)benzoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

643.25433 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.26161 237.0
[M+Na]+ 666.24355 238.5
[M-H]- 642.24705 246.3
[M+NH4]+ 661.28815 229.9
[M+K]+ 682.21749 230.6
[M+H-H2O]+ 626.25159 222.6
[M+HCOO]- 688.25253 244.1
[M+CH3COO]- 702.26818 238.8
[M+Na-2H]- 664.22900 232.8
[M]+ 643.25378 234.3
[M]- 643.25488 234.3
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.