PubChemLite - Schembl1495229 (C26H35N5O3)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CCN1CCC(CC1)NC2=NC3=C(C=C(C=C3N2CC4=C(C=CC(=N4)C)O)C)C

InChI

InChI=1S/C26H35N5O3/c1-5-34-24(33)10-13-30-11-8-20(9-12-30)28-26-29-25-18(3)14-17(2)15-22(25)31(26)16-21-23(32)7-6-19(4)27-21/h6-7,14-15,20,32H,5,8-13,16H2,1-4H3,(H,28,29)

InChIKey

BIWCQBNKZHJKKT-UHFFFAOYSA-N

Compound name

ethyl 3-[4-[[1-[(3-hydroxy-6-methylpyridin-2-yl)methyl]-4,6-dimethylbenzimidazol-2-yl]amino]piperidin-1-yl]propanoate

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]+	466.28128	219.0
[M+Na]+	488.26322	225.0
[M-H]-	464.26672	223.2
[M+NH4]+	483.30782	223.8
[M+K]+	504.23716	218.1
[M+H-H2O]+	448.27126	206.9
[M+HCOO]-	510.27220	231.8
[M+CH3COO]-	524.28785	239.4
[M+Na-2H]-	486.24867	215.5
[M]+	465.27345	221.2
[M]-	465.27455	221.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.28128

219.0

[M+Na]+

488.26322

225.0

[M-H]-

464.26672

223.2

[M+NH4]+

483.30782

223.8

[M+K]+

504.23716

218.1

[M+H-H2O]+

448.27126

206.9

[M+HCOO]-

510.27220

231.8

[M+CH3COO]-

524.28785

239.4

[M+Na-2H]-

486.24867

215.5

[M]+

465.27345

221.2

[M]-

465.27455

221.2

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

Schembl1495229

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe