CID 6483296

3-[[4-[1-cyclohexyl-5-(1h-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-n,n-bis(2-hydroxyethyl)-4-(3-thienyl)benzamide

Structural Information

Molecular Formula
C36H37N7O4S
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)N(CCO)CCO)C7=CSC=C7
InChI
InChI=1S/C36H37N7O4S/c44-17-15-42(16-18-45)36(46)26-8-12-31(27-14-19-48-23-27)28(20-26)22-47-30-10-6-24(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/h6-14,19-21,23,29,44-45H,1-5,15-18,22H2,(H,38,39,40,41)
InChIKey
IWTHUYCMDYHYAX-UHFFFAOYSA-N
Compound name
3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N,N-bis(2-hydroxyethyl)-4-thiophen-3-ylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

663.26276 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 664.27004 236.8
[M+Na]+ 686.25198 240.4
[M-H]- 662.25548 248.7
[M+NH4]+ 681.29658 233.5
[M+K]+ 702.22592 233.5
[M+H-H2O]+ 646.26002 226.4
[M+HCOO]- 708.26096 244.7
[M+CH3COO]- 722.27661 240.4
[M+Na-2H]- 684.23743 230.6
[M]+ 663.26221 240.3
[M]- 663.26331 240.3
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.