PubChemLite - Benzoylarginine nitroanilide (C19H22N6O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)NC(CCCN=C(N)N)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C19H22N6O4/c20-19(21)22-12-4-7-16(24-17(26)13-5-2-1-3-6-13)18(27)23-14-8-10-15(11-9-14)25(28)29/h1-3,5-6,8-11,16H,4,7,12H2,(H,23,27)(H,24,26)(H4,20,21,22)

InChIKey

RKDYKIHMFYAPMZ-UHFFFAOYSA-N

Compound name

N-[5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]benzamide

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]+	399.17754	191.1
[M+Na]+	421.15948	196.9
[M+NH4]+	416.20408	194.4
[M+K]+	437.13342	196.2
[M-H]-	397.16298	196.0
[M+Na-2H]-	419.14493	195.4
[M]+	398.16971	192.3
[M]-	398.17081	192.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.17754

191.1

[M+Na]+

421.15948

196.9

[M+NH4]+

416.20408

194.4

[M+K]+

437.13342

196.2

[M-H]-

397.16298

196.0

[M+Na-2H]-

419.14493

195.4

[M]+

398.16971

192.3

[M]-

398.17081

192.3

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

Benzoylarginine nitroanilide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe