PubChemLite - Azt 5br6ipro deriv. (C13H20BrN5O5)

Structural Information

Molecular Formula

SMILES

CC(C)O[C@@H]1[C@@](C(=O)NC(=O)N1[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-])(C)Br

InChI

InChI=1S/C13H20BrN5O5/c1-6(2)23-11-13(3,14)10(21)16-12(22)19(11)9-4-7(17-18-15)8(5-20)24-9/h6-9,11,20H,4-5H2,1-3H3,(H,16,21,22)/t7-,8+,9+,11+,13-/m0/s1

InChIKey

UMBMZMNWHOIUIQ-QZQKCJMNSA-N

Compound name

(5R,6R)-1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-bromo-5-methyl-6-propan-2-yloxy-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]+	406.07208	181.2
[M+Na]+	428.05402	188.8
[M-H]-	404.05752	187.9
[M+NH4]+	423.09862	194.3
[M+K]+	444.02796	174.2
[M+H-H2O]+	388.06206	183.1
[M+HCOO]-	450.06300	197.4
[M+CH3COO]-	464.07865	215.7
[M+Na-2H]-	426.03947	185.4
[M]+	405.06425	196.0
[M]-	405.06535	196.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.07208

181.2

[M+Na]+

428.05402

188.8

[M-H]-

404.05752

187.9

[M+NH4]+

423.09862

194.3

[M+K]+

444.02796

174.2

[M+H-H2O]+

388.06206

183.1

[M+HCOO]-

450.06300

197.4

[M+CH3COO]-

464.07865

215.7

[M+Na-2H]-

426.03947

185.4

[M]+

405.06425

196.0

[M]-

405.06535

196.0

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

Azt 5br6ipro deriv.

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe