PubChemLite - 2-ha+glc-h2o (C14H25N5O6)

Structural Information

Molecular Formula

SMILES

CCNC1=NC(=NC(=N1)OC2[C@H]([C@H]([C@H]([C@@H](O2)CO)O)O)O)NC(C)C

InChI

InChI=1S/C14H25N5O6/c1-4-15-12-17-13(16-6(2)3)19-14(18-12)25-11-10(23)9(22)8(21)7(5-20)24-11/h6-11,20-23H,4-5H2,1-3H3,(H2,15,16,17,18,19)/t7-,8-,9-,10-,11?/m0/s1

InChIKey

ACEGPUHVGZTRSE-LJHPZOEFSA-N

Compound name

(3S,4S,5R,6S)-2-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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]+	360.18776	187.0
[M+Na]+	382.16970	191.4
[M-H]-	358.17320	185.5
[M+NH4]+	377.21430	191.3
[M+K]+	398.14364	189.6
[M+H-H2O]+	342.17774	177.3
[M+HCOO]-	404.17868	198.1
[M+CH3COO]-	418.19433	215.1
[M+Na-2H]-	380.15515	186.7
[M]+	359.17993	185.7
[M]-	359.18103	185.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

360.18776

187.0

[M+Na]+

382.16970

191.4

[M-H]-

358.17320

185.5

[M+NH4]+

377.21430

191.3

[M+K]+

398.14364

189.6

[M+H-H2O]+

342.17774

177.3

[M+HCOO]-

404.17868

198.1

[M+CH3COO]-

418.19433

215.1

[M+Na-2H]-

380.15515

186.7

[M]+

359.17993

185.7

[M]-

359.18103

185.7

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

2-ha+glc-h2o

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe