CID 6483291

[3-[[4-[1-cyclohexyl-5-(1h-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-thienyl)phenyl]-morpholino-methanone

Structural Information

Molecular Formula
C36H35N7O3S
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)N7CCOCC7)C8=CSC=C8
InChI
InChI=1S/C36H35N7O3S/c44-36(42-15-17-45-18-16-42)26-8-12-31(27-14-19-47-23-27)28(20-26)22-46-30-10-6-24(7-11-30)35-37-32-21-25(34-38-40-41-39-34)9-13-33(32)43(35)29-4-2-1-3-5-29/h6-14,19-21,23,29H,1-5,15-18,22H2,(H,38,39,40,41)
InChIKey
FOIILGYBURXUGT-UHFFFAOYSA-N
Compound name
[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylphenyl]-morpholin-4-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

645.2522 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.25948 233.4
[M+Na]+ 668.24142 238.3
[M-H]- 644.24492 247.3
[M+NH4]+ 663.28602 228.7
[M+K]+ 684.21536 231.0
[M+H-H2O]+ 628.24946 221.6
[M+HCOO]- 690.25040 237.5
[M+CH3COO]- 704.26605 236.9
[M+Na-2H]- 666.22687 223.7
[M]+ 645.25165 232.4
[M]- 645.25275 232.4
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.