PubChemLite - 145131-55-1 (C31H35N3O)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)NC(=O)N(CC2=CC=CC=C2)CC3(CCCC3)C4=CN(C5=CC=CC=C54)C

InChI

InChI=1S/C31H35N3O/c1-23-12-11-13-24(2)29(23)32-30(35)34(20-25-14-5-4-6-15-25)22-31(18-9-10-19-31)27-21-33(3)28-17-8-7-16-26(27)28/h4-8,11-17,21H,9-10,18-20,22H2,1-3H3,(H,32,35)

InChIKey

KPOISVAFTQDETA-UHFFFAOYSA-N

Compound name

1-benzyl-3-(2,6-dimethylphenyl)-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]+	466.28528	217.0
[M+Na]+	488.26722	221.5
[M-H]-	464.27072	230.5
[M+NH4]+	483.31182	229.8
[M+K]+	504.24116	215.0
[M+H-H2O]+	448.27526	205.8
[M+HCOO]-	510.27620	238.5
[M+CH3COO]-	524.29185	225.4
[M+Na-2H]-	486.25267	214.4
[M]+	465.27745	217.7
[M]-	465.27855	217.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.28528

217.0

[M+Na]+

488.26722

221.5

[M-H]-

464.27072

230.5

[M+NH4]+

483.31182

229.8

[M+K]+

504.24116

215.0

[M+H-H2O]+

448.27526

205.8

[M+HCOO]-

510.27620

238.5

[M+CH3COO]-

524.29185

225.4

[M+Na-2H]-

486.25267

214.4

[M]+

465.27745

217.7

[M]-

465.27855

217.7

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

145131-55-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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