PubChemLite - 145131-58-4 (C29H39N3O)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C(C(=CC=C1)C(C)C)NC(=O)N(C)CC2(CCCC2)C3=CN(C4=CC=CC=C43)C

InChI

InChI=1S/C29H39N3O/c1-20(2)22-13-11-14-23(21(3)4)27(22)30-28(33)32(6)19-29(16-9-10-17-29)25-18-31(5)26-15-8-7-12-24(25)26/h7-8,11-15,18,20-21H,9-10,16-17,19H2,1-6H3,(H,30,33)

InChIKey

UJWKCRLQJIAEGM-UHFFFAOYSA-N

Compound name

3-[2,6-di(propan-2-yl)phenyl]-1-methyl-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]+	446.31661	214.7
[M+Na]+	468.29855	218.2
[M-H]-	444.30205	225.2
[M+NH4]+	463.34315	228.9
[M+K]+	484.27249	213.7
[M+H-H2O]+	428.30659	205.5
[M+HCOO]-	490.30753	233.8
[M+CH3COO]-	504.32318	242.5
[M+Na-2H]-	466.28400	209.2
[M]+	445.30878	216.4
[M]-	445.30988	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.31661

214.7

[M+Na]+

468.29855

218.2

[M-H]-

444.30205

225.2

[M+NH4]+

463.34315

228.9

[M+K]+

484.27249

213.7

[M+H-H2O]+

428.30659

205.5

[M+HCOO]-

490.30753

233.8

[M+CH3COO]-

504.32318

242.5

[M+Na-2H]-

466.28400

209.2

[M]+

445.30878

216.4

[M]-

445.30988

216.4

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

145131-58-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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