PubChemLite - 145131-57-3 (C29H29F2N3O)

Structural Information

Molecular Formula

SMILES

CN1C=C(C2=CC=CC=C21)C3(CCCC3)CN(CC4=CC=CC=C4)C(=O)NC5=C(C=C(C=C5)F)F

InChI

InChI=1S/C29H29F2N3O/c1-33-19-24(23-11-5-6-12-27(23)33)29(15-7-8-16-29)20-34(18-21-9-3-2-4-10-21)28(35)32-26-14-13-22(30)17-25(26)31/h2-6,9-14,17,19H,7-8,15-16,18,20H2,1H3,(H,32,35)

InChIKey

TVJUGGFUQQODSN-UHFFFAOYSA-N

Compound name

1-benzyl-3-(2,4-difluorophenyl)-1-[[1-(1-methylindol-3-yl)cyclopentyl]methyl]urea

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]+	474.23515	214.4
[M+Na]+	496.21709	219.9
[M-H]-	472.22059	225.5
[M+NH4]+	491.26169	226.7
[M+K]+	512.19103	212.8
[M+H-H2O]+	456.22513	201.6
[M+HCOO]-	518.22607	234.4
[M+CH3COO]-	532.24172	222.4
[M+Na-2H]-	494.20254	211.6
[M]+	473.22732	212.7
[M]-	473.22842	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.23515

214.4

[M+Na]+

496.21709

219.9

[M-H]-

472.22059

225.5

[M+NH4]+

491.26169

226.7

[M+K]+

512.19103

212.8

[M+H-H2O]+

456.22513

201.6

[M+HCOO]-

518.22607

234.4

[M+CH3COO]-

532.24172

222.4

[M+Na-2H]-

494.20254

211.6

[M]+

473.22732

212.7

[M]-

473.22842

212.7

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

145131-57-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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