CID 6483239

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

Structural Information

Molecular Formula
C38H37N7O3
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)N7CCCC7)C8=CC(=CC=C8)O
InChI
InChI=1S/C38H37N7O3/c46-31-10-6-7-26(22-31)33-17-13-28(38(47)44-19-4-5-20-44)21-29(33)24-48-32-15-11-25(12-16-32)37-39-34-23-27(36-40-42-43-41-36)14-18-35(34)45(37)30-8-2-1-3-9-30/h6-7,10-18,21-23,30,46H,1-5,8-9,19-20,24H2,(H,40,41,42,43)
InChIKey
MDGDPYLLIWYHPU-UHFFFAOYSA-N
Compound name
[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)phenyl]-pyrrolidin-1-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

639.2958 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.30308 236.6
[M+Na]+ 662.28502 238.3
[M-H]- 638.28852 248.4
[M+NH4]+ 657.32962 230.9
[M+K]+ 678.25896 229.0
[M+H-H2O]+ 622.29306 221.3
[M+HCOO]- 684.29400 241.9
[M+CH3COO]- 698.30965 238.4
[M+Na-2H]- 660.27047 226.4
[M]+ 639.29525 231.4
[M]- 639.29635 231.4
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.