PubChemLite - Sb-639 (C24H28N4O2)

Structural Information

Molecular Formula

SMILES

C1CCN(C1)CCN2C3=C(C=C(C=C3)/C=C/C(=O)NO)N=C2CCC4=CC=CC=C4

InChI

InChI=1S/C24H28N4O2/c29-24(26-30)13-10-20-8-11-22-21(18-20)25-23(12-9-19-6-2-1-3-7-19)28(22)17-16-27-14-4-5-15-27/h1-3,6-8,10-11,13,18,30H,4-5,9,12,14-17H2,(H,26,29)/b13-10+

InChIKey

RCDIZKAYZBEALO-JLHYYAGUSA-N

Compound name

(E)-N-hydroxy-3-[2-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]prop-2-enamide

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]+	405.22850	198.4
[M+Na]+	427.21044	203.1
[M-H]-	403.21394	203.6
[M+NH4]+	422.25504	208.2
[M+K]+	443.18438	195.9
[M+H-H2O]+	387.21848	187.5
[M+HCOO]-	449.21942	215.9
[M+CH3COO]-	463.23507	206.0
[M+Na-2H]-	425.19589	196.8
[M]+	404.22067	198.1
[M]-	404.22177	198.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.22850

198.4

[M+Na]+

427.21044

203.1

[M-H]-

403.21394

203.6

[M+NH4]+

422.25504

208.2

[M+K]+

443.18438

195.9

[M+H-H2O]+

387.21848

187.5

[M+HCOO]-

449.21942

215.9

[M+CH3COO]-

463.23507

206.0

[M+Na-2H]-

425.19589

196.8

[M]+

404.22067

198.1

[M]-

404.22177

198.1

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

Sb-639

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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