PubChemLite - 155892-41-4 (C12H19ClN2O6)

Structural Information

Molecular Formula

SMILES

CC[C@]1([C@H](N(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O)OC)Cl

InChI

InChI=1S/C12H19ClN2O6/c1-3-12(13)9(18)14-11(19)15(10(12)20-2)8-4-6(17)7(5-16)21-8/h6-8,10,16-17H,3-5H2,1-2H3,(H,14,18,19)/t6-,7+,8+,10+,12-/m0/s1

InChIKey

XLVNIDTUOMZHIH-GFIAMVSTSA-N

Compound name

(5R,6R)-5-chloro-5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxy-1,3-diazinane-2,4-dione

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]+	323.10045	168.3
[M+Na]+	345.08239	176.2
[M-H]-	321.08589	169.2
[M+NH4]+	340.12699	181.6
[M+K]+	361.05633	173.1
[M+H-H2O]+	305.09043	163.5
[M+HCOO]-	367.09137	175.7
[M+CH3COO]-	381.10702	198.3
[M+Na-2H]-	343.06784	167.0
[M]+	322.09262	168.4
[M]-	322.09372	168.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

323.10045

168.3

[M+Na]+

345.08239

176.2

[M-H]-

321.08589

169.2

[M+NH4]+

340.12699

181.6

[M+K]+

361.05633

173.1

[M+H-H2O]+

305.09043

163.5

[M+HCOO]-

367.09137

175.7

[M+CH3COO]-

381.10702

198.3

[M+Na-2H]-

343.06784

167.0

[M]+

322.09262

168.4

[M]-

322.09372

168.4

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

155892-41-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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