PubChemLite - Chembl224704 (C32H39N5O4)

Structural Information

Molecular Formula

SMILES

CN(C)CCCNC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=COC=C4)C5CCCCC5

InChI

InChI=1S/C32H39N5O4/c1-36(2)17-6-16-33-32(40)28(19-22-9-12-26(38)13-10-22)35-31(39)23-11-14-29-27(20-23)34-30(24-15-18-41-21-24)37(29)25-7-4-3-5-8-25/h9-15,18,20-21,25,28,38H,3-8,16-17,19H2,1-2H3,(H,33,40)(H,35,39)/t28-/m0/s1

InChIKey

HKNOLLPYINZBAB-NDEPHWFRSA-N

Compound name

1-cyclohexyl-N-[(2S)-1-[3-(dimethylamino)propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-(furan-3-yl)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]+	558.30751	232.2
[M+Na]+	580.28945	231.2
[M-H]-	556.29295	243.1
[M+NH4]+	575.33405	234.7
[M+K]+	596.26339	228.5
[M+H-H2O]+	540.29749	220.8
[M+HCOO]-	602.29843	247.8
[M+CH3COO]-	616.31408	259.7
[M+Na-2H]-	578.27490	227.6
[M]+	557.29968	232.6
[M]-	557.30078	232.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.30751

232.2

[M+Na]+

580.28945

231.2

[M-H]-

556.29295

243.1

[M+NH4]+

575.33405

234.7

[M+K]+

596.26339

228.5

[M+H-H2O]+

540.29749

220.8

[M+HCOO]-

602.29843

247.8

[M+CH3COO]-

616.31408

259.7

[M+Na-2H]-

578.27490

227.6

[M]+

557.29968

232.6

[M]-

557.30078

232.6

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

Chembl224704

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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