PubChemLite - Azt 5cl6oipr deriv. (C13H20ClN5O5)

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)Cl

InChI

InChI=1S/C13H20ClN5O5/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

PXQTVVJAOJEANQ-QZQKCJMNSA-N

Compound name

(5R,6R)-1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-chloro-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]+	362.12258	181.4
[M+Na]+	384.10452	186.7
[M-H]-	360.10802	185.6
[M+NH4]+	379.14912	193.2
[M+K]+	400.07846	179.7
[M+H-H2O]+	344.11256	179.4
[M+HCOO]-	406.11350	195.3
[M+CH3COO]-	420.12915	211.2
[M+Na-2H]-	382.08997	183.9
[M]+	361.11475	178.8
[M]-	361.11585	178.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

362.12258

181.4

[M+Na]+

384.10452

186.7

[M-H]-

360.10802

185.6

[M+NH4]+

379.14912

193.2

[M+K]+

400.07846

179.7

[M+H-H2O]+

344.11256

179.4

[M+HCOO]-

406.11350

195.3

[M+CH3COO]-

420.12915

211.2

[M+Na-2H]-

382.08997

183.9

[M]+

361.11475

178.8

[M]-

361.11585

178.8

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

Azt 5cl6oipr deriv.

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe