PubChemLite - Chembl57257 (C16H29N5O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C16H29N5O5/c1-4-10(7-26-3)20-14(23)13(19-8(2)22)11-5-9(15(24)25)6-12(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?,10?,11-,12-,13?/m0/s1

InChIKey

GXBYHDNSUOJGPX-DNDUJMJNSA-N

Compound name

(3R,4S)-3-[1-acetamido-2-(1-methoxybutan-2-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]+	372.22414	189.0
[M+Na]+	394.20608	187.7
[M-H]-	370.20958	190.3
[M+NH4]+	389.25068	199.9
[M+K]+	410.18002	189.1
[M+H-H2O]+	354.21412	180.6
[M+HCOO]-	416.21506	208.4
[M+CH3COO]-	430.23071	231.8
[M+Na-2H]-	392.19153	181.6
[M]+	371.21631	184.2
[M]-	371.21741	184.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

372.22414

189.0

[M+Na]+

394.20608

187.7

[M-H]-

370.20958

190.3

[M+NH4]+

389.25068

199.9

[M+K]+

410.18002

189.1

[M+H-H2O]+

354.21412

180.6

[M+HCOO]-

416.21506

208.4

[M+CH3COO]-

430.23071

231.8

[M+Na-2H]-

392.19153

181.6

[M]+

371.21631

184.2

[M]-

371.21741

184.2

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

Chembl57257

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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