CID 177546103

Dact+glc

Structural Information

Molecular Formula

C₉H₁₄ClN₅O₅

SMILES

C([C@H]1[C@@H]([C@@H]([C@@H](C(O1)NC2=NC(=NC(=N2)N)Cl)O)O)O)O

InChI

InChI=1S/C9H14ClN5O5/c10-7-13-8(11)15-9(14-7)12-6-5(19)4(18)3(17)2(1-16)20-6/h2-6,16-19H,1H2,(H3,11,12,13,14,15)/t2-,3-,4-,5-,6?/m0/s1

InChIKey

SCVQEKQWPHQBBH-HOWGCPQDSA-N

Compound name

(3S,4S,5R,6S)-2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-6-(hydroxymethyl)oxane-3,4,5-triol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 307.06836 Da
Monoisotopic Mass: -1.2
XlogP (predicted)

Profile

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]+	308.075636	168.6
[M+Na]+	330.057578	176.4
[M-H]-	306.061084	167.2
[M+NH4]+	325.102183	175.9
[M+K]+	346.031518	172.5
[M+H-H2O]+	290.065620	160.7
[M+HCOO]-	352.066561	177.1
[M+CH3COO]-	366.082211	200.1
[M+Na-2H]-	328.043026	170.2
[M]+	307.06781142	165.8
[M]-	307.06890858	165.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.