PubChemLite - (+)-trans-(5r,6r)-5-bromo-6-ethoxy-5,6-dihydro-3'-azido-3'-deoxythymidine (C12H18BrN5O5)

Structural Information

Molecular Formula

SMILES

CCO[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/C12H18BrN5O5/c1-3-22-10-12(2,13)9(20)15-11(21)18(10)8-4-6(16-17-14)7(5-19)23-8/h6-8,10,19H,3-5H2,1-2H3,(H,15,20,21)/t6-,7+,8+,10+,12-/m0/s1

InChIKey

PEXTUNYSUGCNRK-GFIAMVSTSA-N

Compound name

(5R,6R)-1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-bromo-6-ethoxy-5-methyl-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]+	392.05641	176.7
[M+Na]+	414.03835	185.0
[M-H]-	390.04185	183.5
[M+NH4]+	409.08295	190.4
[M+K]+	430.01229	170.0
[M+H-H2O]+	374.04639	178.5
[M+HCOO]-	436.04733	194.1
[M+CH3COO]-	450.06298	212.2
[M+Na-2H]-	412.02380	182.4
[M]+	391.04858	191.8
[M]-	391.04968	191.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.05641

176.7

[M+Na]+

414.03835

185.0

[M-H]-

390.04185

183.5

[M+NH4]+

409.08295

190.4

[M+K]+

430.01229

170.0

[M+H-H2O]+

374.04639

178.5

[M+HCOO]-

436.04733

194.1

[M+CH3COO]-

450.06298

212.2

[M+Na-2H]-

412.02380

182.4

[M]+

391.04858

191.8

[M]-

391.04968

191.8

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

(+)-trans-(5r,6r)-5-bromo-6-ethoxy-5,6-dihydro-3'-azido-3'-deoxythymidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe