PubChemLite - 1-[3-(benzotriazol-1-yl)-2,3-dideoxy-.beta.-d-arabino-hexopyranosyl]thymine (C17H19N5O5)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@H]([C@@H]([C@H](O2)CO)O)N3C4=CC=CC=C4N=N3

InChI

InChI=1S/C17H19N5O5/c1-9-7-21(17(26)18-16(9)25)14-6-12(15(24)13(8-23)27-14)22-11-5-3-2-4-10(11)19-20-22/h2-5,7,12-15,23-24H,6,8H2,1H3,(H,18,25,26)/t12-,13-,14-,15+/m1/s1

InChIKey

ORUAWBVOGKUPNV-TUVASFSCSA-N

Compound name

1-[(2R,4R,5S,6R)-4-(benzotriazol-1-yl)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-5-methylpyrimidine-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]+	374.14588	189.7
[M+Na]+	396.12782	200.1
[M-H]-	372.13132	192.2
[M+NH4]+	391.17242	194.4
[M+K]+	412.10176	194.1
[M+H-H2O]+	356.13586	179.0
[M+HCOO]-	418.13680	200.5
[M+CH3COO]-	432.15245	197.8
[M+Na-2H]-	394.11327	190.0
[M]+	373.13805	190.0
[M]-	373.13915	190.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

374.14588

189.7

[M+Na]+

396.12782

200.1

[M-H]-

372.13132

192.2

[M+NH4]+

391.17242

194.4

[M+K]+

412.10176

194.1

[M+H-H2O]+

356.13586

179.0

[M+HCOO]-

418.13680

200.5

[M+CH3COO]-

432.15245

197.8

[M+Na-2H]-

394.11327

190.0

[M]+

373.13805

190.0

[M]-

373.13915

190.0

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

1-[3-(benzotriazol-1-yl)-2,3-dideoxy-.beta.-d-arabino-hexopyranosyl]thymine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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