PubChemLite - 1-cyclohexyl-2-[4-[2-[3-(dimethylamino)propylamino]-2-oxo-ethoxy]phenyl]-n-[(4-methylsulfonylphenyl)methyl]benzimidazole-5-carboxamide (C35H43N5O5S)

Structural Information

Molecular Formula

SMILES

CN(C)CCCNC(=O)COC1=CC=C(C=C1)C2=NC3=C(N2C4CCCCC4)C=CC(=C3)C(=O)NCC5=CC=C(C=C5)S(=O)(=O)C

InChI

InChI=1S/C35H43N5O5S/c1-39(2)21-7-20-36-33(41)24-45-29-15-12-26(13-16-29)34-38-31-22-27(14-19-32(31)40(34)28-8-5-4-6-9-28)35(42)37-23-25-10-17-30(18-11-25)46(3,43)44/h10-19,22,28H,4-9,20-21,23-24H2,1-3H3,(H,36,41)(H,37,42)

InChIKey

QCUUUKHPUVINGF-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[4-[2-[3-(dimethylamino)propylamino]-2-oxoethoxy]phenyl]-N-[(4-methylsulfonylphenyl)methyl]benzimidazole-5-carboxamide

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]+	646.30574	251.6
[M+Na]+	668.28768	251.3
[M-H]-	644.29118	261.9
[M+NH4]+	663.33228	251.1
[M+K]+	684.26162	247.0
[M+H-H2O]+	628.29572	239.5
[M+HCOO]-	690.29666	262.7
[M+CH3COO]-	704.31231	275.0
[M+Na-2H]-	666.27313	250.4
[M]+	645.29791	255.8
[M]-	645.29901	255.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

646.30574

251.6

[M+Na]+

668.28768

251.3

[M-H]-

644.29118

261.9

[M+NH4]+

663.33228

251.1

[M+K]+

684.26162

247.0

[M+H-H2O]+

628.29572

239.5

[M+HCOO]-

690.29666

262.7

[M+CH3COO]-

704.31231

275.0

[M+Na-2H]-

666.27313

250.4

[M]+

645.29791

255.8

[M]-

645.29901

255.8

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

1-cyclohexyl-2-[4-[2-[3-(dimethylamino)propylamino]-2-oxo-ethoxy]phenyl]-n-[(4-methylsulfonylphenyl)methyl]benzimidazole-5-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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