Schembl1099818 (C28H31FN4O2)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)CCN2CCC(CC2)NC3=NC4=C(N3CC5=CC=C(C=C5)F)C=C(C=C4)O

InChI

InChI=1S/C28H31FN4O2/c1-35-25-9-4-20(5-10-25)12-15-32-16-13-23(14-17-32)30-28-31-26-11-8-24(34)18-27(26)33(28)19-21-2-6-22(29)7-3-21/h2-11,18,23,34H,12-17,19H2,1H3,(H,30,31)

InChIKey

GJJYAIIDIMCSIM-UHFFFAOYSA-N

Compound name

3-[(4-fluorophenyl)methyl]-2-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]amino]benzimidazol-5-ol

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]+	475.250376	216.6
[M+Na]+	497.232318	222.2
[M-H]-	473.235824	223.3
[M+NH4]+	492.276923	221.5
[M+K]+	513.206258	213.4
[M+H-H2O]+	457.240360	202.4
[M+HCOO]-	519.241301	230.7
[M+CH3COO]-	533.256951	222.6
[M+Na-2H]-	495.217766	215.3
[M]+	474.24255142	214.8
[M]-	474.24364858	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.250376

216.6

[M+Na]+

497.232318

222.2

[M-H]-

473.235824

223.3

[M+NH4]+

492.276923

221.5

[M+K]+

513.206258

213.4

[M+H-H2O]+

457.240360

202.4

[M+HCOO]-

519.241301

230.7

[M+CH3COO]-

533.256951

222.6

[M+Na-2H]-

495.217766

215.3

[M]+

474.24255142

214.8

[M]-

474.24364858

214.8

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

Schembl1099818

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe