PubChemLite - Chembl59528 (C18H33N5O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H33N5O4/c1-4-6-7-12(5-2)22-16(25)15(21-10(3)24)13-8-11(17(26)27)9-14(13)23-18(19)20/h11-15H,4-9H2,1-3H3,(H,21,24)(H,22,25)(H,26,27)(H4,19,20,23)/t11?,12?,13-,14-,15?/m0/s1

InChIKey

MFGGZOXRUQUDRB-SNCKBNSDSA-N

Compound name

(3R,4S)-3-[1-acetamido-2-(heptan-3-ylamino)-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]+	384.26055	196.1
[M+Na]+	406.24249	194.2
[M-H]-	382.24599	197.2
[M+NH4]+	401.28709	206.7
[M+K]+	422.21643	194.5
[M+H-H2O]+	366.25053	187.6
[M+HCOO]-	428.25147	214.7
[M+CH3COO]-	442.26712	235.3
[M+Na-2H]-	404.22794	187.5
[M]+	383.25272	190.7
[M]-	383.25382	190.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.26055

196.1

[M+Na]+

406.24249

194.2

[M-H]-

382.24599

197.2

[M+NH4]+

401.28709

206.7

[M+K]+

422.21643

194.5

[M+H-H2O]+

366.25053

187.6

[M+HCOO]-

428.25147

214.7

[M+CH3COO]-

442.26712

235.3

[M+Na-2H]-

404.22794

187.5

[M]+

383.25272

190.7

[M]-

383.25382

190.7

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

Chembl59528

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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