PubChemLite - 1-((1r)-1-(hydroxymethyl)-3-{6-[(3-phenylpropanoyl)amino]-1h-indol-1-yl}propyl)-1h-imidazole-4-carboxamide (C25H27N5O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CCC(=O)NC2=CC3=C(C=C2)C=CN3CC[C@H](CO)N4C=C(N=C4)C(=O)N

InChI

InChI=1S/C25H27N5O3/c26-25(33)22-15-30(17-27-22)21(16-31)11-13-29-12-10-19-7-8-20(14-23(19)29)28-24(32)9-6-18-4-2-1-3-5-18/h1-5,7-8,10,12,14-15,17,21,31H,6,9,11,13,16H2,(H2,26,33)(H,28,32)/t21-/m1/s1

InChIKey

GUYYFMCFEPDDFL-OAQYLSRUSA-N

Compound name

1-[(2R)-1-hydroxy-4-[6-(3-phenylpropanoylamino)indol-1-yl]butan-2-yl]imidazole-4-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]+	446.21868	204.9
[M+Na]+	468.20062	209.1
[M-H]-	444.20412	210.9
[M+NH4]+	463.24522	212.2
[M+K]+	484.17456	203.4
[M+H-H2O]+	428.20866	194.2
[M+HCOO]-	490.20960	223.6
[M+CH3COO]-	504.22525	233.2
[M+Na-2H]-	466.18607	203.4
[M]+	445.21085	206.6
[M]-	445.21195	206.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.21868

204.9

[M+Na]+

468.20062

209.1

[M-H]-

444.20412

210.9

[M+NH4]+

463.24522

212.2

[M+K]+

484.17456

203.4

[M+H-H2O]+

428.20866

194.2

[M+HCOO]-

490.20960

223.6

[M+CH3COO]-

504.22525

233.2

[M+Na-2H]-

466.18607

203.4

[M]+

445.21085

206.6

[M]-

445.21195

206.6

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

1-((1r)-1-(hydroxymethyl)-3-{6-[(3-phenylpropanoyl)amino]-1h-indol-1-yl}propyl)-1h-imidazole-4-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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