PubChemLite - Chembl298834 (C12H21N5O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C12H21N5O6/c1-4(19)16-9-5(17-12(14)15)2-7(11(21)22)23-10(9)8(13)6(20)3-18/h2,5-6,8-10,18,20H,3,13H2,1H3,(H,16,19)(H,21,22)(H4,14,15,17)/t5-,6+,8+,9+,10-/m0/s1

InChIKey

DQUPXJPWBBJBMZ-LUTUWXHWSA-N

Compound name

(2S,3R,4S)-3-acetamido-2-[(1R,2S)-1-amino-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-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]+	332.15645	177.6
[M+Na]+	354.13839	178.4
[M-H]-	330.14189	177.3
[M+NH4]+	349.18299	185.8
[M+K]+	370.11233	180.0
[M+H-H2O]+	314.14643	169.2
[M+HCOO]-	376.14737	194.1
[M+CH3COO]-	390.16302	221.2
[M+Na-2H]-	352.12384	172.7
[M]+	331.14862	170.2
[M]-	331.14972	170.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

332.15645

177.6

[M+Na]+

354.13839

178.4

[M-H]-

330.14189

177.3

[M+NH4]+

349.18299

185.8

[M+K]+

370.11233

180.0

[M+H-H2O]+

314.14643

169.2

[M+HCOO]-

376.14737

194.1

[M+CH3COO]-

390.16302

221.2

[M+Na-2H]-

352.12384

172.7

[M]+

331.14862

170.2

[M]-

331.14972

170.2

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

Chembl298834

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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