PubChemLite - Chembl57865 (C14H25N5O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C14H25N5O4/c1-6(2)17-12(21)11(18-7(3)20)9-4-8(13(22)23)5-10(9)19-14(15)16/h6,8-11H,4-5H2,1-3H3,(H,17,21)(H,18,20)(H,22,23)(H4,15,16,19)/t8?,9-,10-,11?/m0/s1

InChIKey

IOCVQVIUFPSTLP-SEQHWMEXSA-N

Compound name

(3R,4S)-3-[1-acetamido-2-oxo-2-(propan-2-ylamino)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]+	328.19792	178.9
[M+Na]+	350.17986	178.7
[M-H]-	326.18336	180.7
[M+NH4]+	345.22446	191.8
[M+K]+	366.15380	179.7
[M+H-H2O]+	310.18790	171.0
[M+HCOO]-	372.18884	198.8
[M+CH3COO]-	386.20449	223.7
[M+Na-2H]-	348.16531	172.1
[M]+	327.19009	172.0
[M]-	327.19119	172.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

328.19792

178.9

[M+Na]+

350.17986

178.7

[M-H]-

326.18336

180.7

[M+NH4]+

345.22446

191.8

[M+K]+

366.15380

179.7

[M+H-H2O]+

310.18790

171.0

[M+HCOO]-

372.18884

198.8

[M+CH3COO]-

386.20449

223.7

[M+Na-2H]-

348.16531

172.1

[M]+

327.19009

172.0

[M]-

327.19119

172.0

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

Chembl57865

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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