PubChemLite - Bmedu (C12H19BrN2O6)

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)Br

InChI

InChI=1S/C12H19BrN2O6/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

HJKSCXIFBAAKTA-GFIAMVSTSA-N

Compound name

(5R,6R)-5-bromo-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]+	367.04994	171.4
[M+Na]+	389.03188	181.1
[M-H]-	365.03538	174.8
[M+NH4]+	384.07648	185.8
[M+K]+	405.00582	170.9
[M+H-H2O]+	349.03992	171.6
[M+HCOO]-	411.04086	181.4
[M+CH3COO]-	425.05651	203.6
[M+Na-2H]-	387.01733	171.7
[M]+	366.04211	188.3
[M]-	366.04321	188.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.04994

171.4

[M+Na]+

389.03188

181.1

[M-H]-

365.03538

174.8

[M+NH4]+

384.07648

185.8

[M+K]+

405.00582

170.9

[M+H-H2O]+

349.03992

171.6

[M+HCOO]-

411.04086

181.4

[M+CH3COO]-

425.05651

203.6

[M+Na-2H]-

387.01733

171.7

[M]+

366.04211

188.3

[M]-

366.04321

188.3

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

Bmedu

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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