PubChemLite - Chembl57142 (C16H29N5O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C16H29N5O4/c1-4-10(5-2)20-14(23)13(19-8(3)22)11-6-9(15(24)25)7-12(11)21-16(17)18/h9-13H,4-7H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)(H4,17,18,21)/t9?,11-,12-,13?/m0/s1

InChIKey

KOLAKFDBFQAURA-FHQIDYJMSA-N

Compound name

(3R,4S)-3-[1-acetamido-2-oxo-2-(pentan-3-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]+	356.22923	187.5
[M+Na]+	378.21117	186.5
[M-H]-	354.21467	189.0
[M+NH4]+	373.25577	199.3
[M+K]+	394.18511	187.1
[M+H-H2O]+	338.21921	179.4
[M+HCOO]-	400.22015	206.8
[M+CH3COO]-	414.23580	229.5
[M+Na-2H]-	376.19662	179.8
[M]+	355.22140	181.4
[M]-	355.22250	181.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

356.22923

187.5

[M+Na]+

378.21117

186.5

[M-H]-

354.21467

189.0

[M+NH4]+

373.25577

199.3

[M+K]+

394.18511

187.1

[M+H-H2O]+

338.21921

179.4

[M+HCOO]-

400.22015

206.8

[M+CH3COO]-

414.23580

229.5

[M+Na-2H]-

376.19662

179.8

[M]+

355.22140

181.4

[M]-

355.22250

181.4

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

Chembl57142

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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