PubChemLite - Chembl242672 (C23H29N5O3)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=CC=C1)N(C(=N2)NC3CCN(CC3)CCC(=O)O)CC4=C(C=CC(=N4)C)O

InChI

InChI=1S/C23H29N5O3/c1-15-4-3-5-19-22(15)26-23(28(19)14-18-20(29)7-6-16(2)24-18)25-17-8-11-27(12-9-17)13-10-21(30)31/h3-7,17,29H,8-14H2,1-2H3,(H,25,26)(H,30,31)

InChIKey

YERUOUUEFHIMOL-UHFFFAOYSA-N

Compound name

3-[4-[[1-[(3-hydroxy-6-methylpyridin-2-yl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]propanoic acid

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]+	424.23433	204.6
[M+Na]+	446.21627	210.5
[M-H]-	422.21977	207.6
[M+NH4]+	441.26087	210.1
[M+K]+	462.19021	203.5
[M+H-H2O]+	406.22431	193.1
[M+HCOO]-	468.22525	216.9
[M+CH3COO]-	482.24090	211.0
[M+Na-2H]-	444.20172	203.0
[M]+	423.22650	203.8
[M]-	423.22760	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.23433

204.6

[M+Na]+

446.21627

210.5

[M-H]-

422.21977

207.6

[M+NH4]+

441.26087

210.1

[M+K]+

462.19021

203.5

[M+H-H2O]+

406.22431

193.1

[M+HCOO]-

468.22525

216.9

[M+CH3COO]-

482.24090

211.0

[M+Na-2H]-

444.20172

203.0

[M]+

423.22650

203.8

[M]-

423.22760

203.8

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

Chembl242672

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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