CID 11643218

(2-butyl-4-chloro-1-((2'-(1-trityl-1h-tetraazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-1h-imidazol-5-yl)methanol

Structural Information

Molecular Formula
C41H37ClN6O
SMILES
CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NN=NN4C(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)CO)Cl
InChI
InChI=1S/C41H37ClN6O/c1-2-3-23-38-43-39(42)37(29-49)47(38)28-30-24-26-31(27-25-30)35-21-13-14-22-36(35)40-44-45-46-48(40)41(32-15-7-4-8-16-32,33-17-9-5-10-18-33)34-19-11-6-12-20-34/h4-22,24-27,49H,2-3,23,28-29H2,1H3
InChIKey
ZKJNVODQIYQUNQ-UHFFFAOYSA-N
Compound name
[2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

106
Patents

664.2717 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.27898 257.2
[M+Na]+ 687.26092 262.5
[M-H]- 663.26442 269.2
[M+NH4]+ 682.30552 250.8
[M+K]+ 703.23486 250.0
[M+H-H2O]+ 647.26896 239.0
[M+HCOO]- 709.26990 263.6
[M+CH3COO]- 723.28555 259.5
[M+Na-2H]- 685.24637 252.6
[M]+ 664.27115 259.7
[M]- 664.27225 259.7
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

patents stripe