PubChemLite - Chembl105572 (C29H33Cl2N5O4)

Structural Information

Molecular Formula

SMILES

C=CCN(C1CCN(CC1)CCC(CN2C=NC(=C2Cl)Cl)C3=CC=CC=C3)C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C29H33Cl2N5O4/c1-2-15-35(29(37)40-20-22-8-10-26(11-9-22)36(38)39)25-13-17-33(18-14-25)16-12-24(23-6-4-3-5-7-23)19-34-21-32-27(30)28(34)31/h2-11,21,24-25H,1,12-20H2

InChIKey

DWDIGKPVUXYARC-UHFFFAOYSA-N

Compound name

(4-nitrophenyl)methyl N-[1-[4-(4,5-dichloroimidazol-1-yl)-3-phenylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate

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]+	586.19828	240.2
[M+Na]+	608.18022	239.3
[M-H]-	584.18372	247.1
[M+NH4]+	603.22482	240.2
[M+K]+	624.15416	229.1
[M+H-H2O]+	568.18826	231.0
[M+HCOO]-	630.18920	245.5
[M+CH3COO]-	644.20485	250.2
[M+Na-2H]-	606.16567	235.9
[M]+	585.19045	241.1
[M]-	585.19155	241.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

586.19828

240.2

[M+Na]+

608.18022

239.3

[M-H]-

584.18372

247.1

[M+NH4]+

603.22482

240.2

[M+K]+

624.15416

229.1

[M+H-H2O]+

568.18826

231.0

[M+HCOO]-

630.18920

245.5

[M+CH3COO]-

644.20485

250.2

[M+Na-2H]-

606.16567

235.9

[M]+

585.19045

241.1

[M]-

585.19155

241.1

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

Chembl105572

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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