PubChemLite - Chembl57726 (C19H27N5O4)

Structural Information

Molecular Formula

SMILES

CC(=O)NC([C@H]1CC(C[C@@H]1N=C(N)N)C(=O)O)C(=O)NCCC2=CC=CC=C2

InChI

InChI=1S/C19H27N5O4/c1-11(25)23-16(17(26)22-8-7-12-5-3-2-4-6-12)14-9-13(18(27)28)10-15(14)24-19(20)21/h2-6,13-16H,7-10H2,1H3,(H,22,26)(H,23,25)(H,27,28)(H4,20,21,24)/t13?,14-,15-,16?/m0/s1

InChIKey

KCKYNOWDDSHDIY-PYBGIAKNSA-N

Compound name

(3R,4S)-3-[1-acetamido-2-oxo-2-(2-phenylethylamino)ethyl]-4-(diaminomethylideneamino)cyclopentane-1-carboxylic acid

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]+	390.21358	192.2
[M+Na]+	412.19552	191.1
[M-H]-	388.19902	196.8
[M+NH4]+	407.24012	202.2
[M+K]+	428.16946	190.2
[M+H-H2O]+	372.20356	183.0
[M+HCOO]-	434.20450	213.1
[M+CH3COO]-	448.22015	233.4
[M+Na-2H]-	410.18097	187.1
[M]+	389.20575	185.7
[M]-	389.20685	185.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.21358

192.2

[M+Na]+

412.19552

191.1

[M-H]-

388.19902

196.8

[M+NH4]+

407.24012

202.2

[M+K]+

428.16946

190.2

[M+H-H2O]+

372.20356

183.0

[M+HCOO]-

434.20450

213.1

[M+CH3COO]-

448.22015

233.4

[M+Na-2H]-

410.18097

187.1

[M]+

389.20575

185.7

[M]-

389.20685

185.7

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

Chembl57726

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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