PubChemLite - Chembl57683 (C17H31N5O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C17H31N5O4/c1-4-6-7-22(5-2)15(24)14(20-10(3)23)12-8-11(16(25)26)9-13(12)21-17(18)19/h11-14H,4-9H2,1-3H3,(H,20,23)(H,25,26)(H4,18,19,21)/t11?,12-,13-,14?/m0/s1

InChIKey

VKKSNZSHSIVGSC-QPPOZKHWSA-N

Compound name

(3R,4S)-3-[1-acetamido-2-[butyl(ethyl)amino]-2-oxoethyl]-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]+	370.24488	192.0
[M+Na]+	392.22682	191.0
[M-H]-	368.23032	194.6
[M+NH4]+	387.27142	203.9
[M+K]+	408.20076	192.1
[M+H-H2O]+	352.23486	183.5
[M+HCOO]-	414.23580	212.4
[M+CH3COO]-	428.25145	234.5
[M+Na-2H]-	390.21227	184.3
[M]+	369.23705	188.1
[M]-	369.23815	188.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

370.24488

192.0

[M+Na]+

392.22682

191.0

[M-H]-

368.23032

194.6

[M+NH4]+

387.27142

203.9

[M+K]+

408.20076

192.1

[M+H-H2O]+

352.23486

183.5

[M+HCOO]-

414.23580

212.4

[M+CH3COO]-

428.25145

234.5

[M+Na-2H]-

390.21227

184.3

[M]+

369.23705

188.1

[M]-

369.23815

188.1

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

Chembl57683

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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