PubChemLite - Chembl190040 (C31H43BrClN3O4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])Cl)Br

InChI

InChI=1S/C31H43BrClN3O4/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-26(32)30(37)35-29(22-24-17-14-13-15-18-24)31(38)34-28-21-20-25(36(39)40)23-27(28)33/h13-15,17-18,20-21,23,26,29H,2-12,16,19,22H2,1H3,(H,34,38)(H,35,37)/t26?,29-/m0/s1

InChIKey

ACGDWZIDYDEKBV-BTMGADRYSA-N

Compound name

2-bromo-N-[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]hexadecanamide

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]+	636.21978	254.2
[M+Na]+	658.20172	253.9
[M-H]-	634.20522	259.2
[M+NH4]+	653.24632	258.1
[M+K]+	674.17566	235.1
[M+H-H2O]+	618.20976	252.7
[M+HCOO]-	680.21070	265.3
[M+CH3COO]-	694.22635	257.5
[M+Na-2H]-	656.18717	249.7
[M]+	635.21195	276.3
[M]-	635.21305	276.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

636.21978

254.2

[M+Na]+

658.20172

253.9

[M-H]-

634.20522

259.2

[M+NH4]+

653.24632

258.1

[M+K]+

674.17566

235.1

[M+H-H2O]+

618.20976

252.7

[M+HCOO]-

680.21070

265.3

[M+CH3COO]-

694.22635

257.5

[M+Na-2H]-

656.18717

249.7

[M]+

635.21195

276.3

[M]-

635.21305

276.3

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

Chembl190040

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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