PubChemLite - 108612-63-1 (C26H29FN6O)

Structural Information

Molecular Formula

SMILES

CCCN(C1CCN(CC1)C2=NC3=CC=CC=C3N2CC4=CC=C(C=C4)F)C5=NC=CC(=O)N5

InChI

InChI=1S/C26H29FN6O/c1-2-15-32(25-28-14-11-24(34)30-25)21-12-16-31(17-13-21)26-29-22-5-3-4-6-23(22)33(26)18-19-7-9-20(27)10-8-19/h3-11,14,21H,2,12-13,15-18H2,1H3,(H,28,30,34)

InChIKey

OGUSLAAQYAPXTE-UHFFFAOYSA-N

Compound name

2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-propylamino]-1H-pyrimidin-6-one

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]+	461.24596	212.9
[M+Na]+	483.22790	219.0
[M-H]-	459.23140	218.2
[M+NH4]+	478.27250	215.8
[M+K]+	499.20184	209.6
[M+H-H2O]+	443.23594	197.3
[M+HCOO]-	505.23688	225.2
[M+CH3COO]-	519.25253	218.4
[M+Na-2H]-	481.21335	212.4
[M]+	460.23813	210.0
[M]-	460.23923	210.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.24596

212.9

[M+Na]+

483.22790

219.0

[M-H]-

459.23140

218.2

[M+NH4]+

478.27250

215.8

[M+K]+

499.20184

209.6

[M+H-H2O]+

443.23594

197.3

[M+HCOO]-

505.23688

225.2

[M+CH3COO]-

519.25253

218.4

[M+Na-2H]-

481.21335

212.4

[M]+

460.23813

210.0

[M]-

460.23923

210.0

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

108612-63-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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