PubChemLite - Schembl8563620 (C12H20N4O8)

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)O)C(=O)O)N=C(N)NO

InChI

InChI=1S/C12H20N4O8/c1-4(18)14-8-5(15-12(13)16-23)2-7(11(21)22)24-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20,23H,3H2,1H3,(H,14,18)(H,21,22)(H3,13,15,16)/t5-,6+,8+,9+,10+/m0/s1

InChIKey

RONYSQBLKMODLH-UFGQHTETSA-N

Compound name

(2R,3R,4S)-3-acetamido-4-[[amino-(hydroxyamino)methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-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]+	349.13538	177.4
[M+Na]+	371.11732	177.6
[M-H]-	347.12082	175.3
[M+NH4]+	366.16192	184.1
[M+K]+	387.09126	179.6
[M+H-H2O]+	331.12536	169.3
[M+HCOO]-	393.12630	191.5
[M+CH3COO]-	407.14195	216.7
[M+Na-2H]-	369.10277	173.8
[M]+	348.12755	171.8
[M]-	348.12865	171.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.13538

177.4

[M+Na]+

371.11732

177.6

[M-H]-

347.12082

175.3

[M+NH4]+

366.16192

184.1

[M+K]+

387.09126

179.6

[M+H-H2O]+

331.12536

169.3

[M+HCOO]-

393.12630

191.5

[M+CH3COO]-

407.14195

216.7

[M+Na-2H]-

369.10277

173.8

[M]+

348.12755

171.8

[M]-

348.12865

171.8

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

Schembl8563620

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe