PubChemLite - Schembl791152 (C38H37N7O4)

Structural Information

Molecular Formula

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=CC(=CC=C8)O

InChI

InChI=1S/C38H37N7O4/c46-31-8-4-5-26(22-31)33-15-11-28(38(47)44-17-19-48-20-18-44)21-29(33)24-49-32-13-9-25(10-14-32)37-39-34-23-27(36-40-42-43-41-36)12-16-35(34)45(37)30-6-2-1-3-7-30/h4-5,8-16,21-23,30,46H,1-3,6-7,17-20,24H2,(H,40,41,42,43)

InChIKey

UNNAPWQHSNGANG-UHFFFAOYSA-N

Compound name

[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(3-hydroxyphenyl)phenyl]-morpholin-4-ylmethanone

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	656.29798	242.4
[M+Na]+	678.27992	243.5
[M-H]-	654.28342	253.0
[M+NH4]+	673.32452	232.5
[M+K]+	694.25386	234.9
[M+H-H2O]+	638.28796	225.4
[M+HCOO]-	700.28890	244.2
[M+CH3COO]-	714.30455	242.9
[M+Na-2H]-	676.26537	234.3
[M]+	655.29015	236.1
[M]-	655.29125	236.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

656.29798

242.4

[M+Na]+

678.27992

243.5

[M-H]-

654.28342

253.0

[M+NH4]+

673.32452

232.5

[M+K]+

694.25386

234.9

[M+H-H2O]+

638.28796

225.4

[M+HCOO]-

700.28890

244.2

[M+CH3COO]-

714.30455

242.9

[M+Na-2H]-

676.26537

234.3

[M]+

655.29015

236.1

[M]-

655.29125

236.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl791152

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe