PubChemLite - Dact+glca+o (C9H12ClN5O7)

Structural Information

Molecular Formula

SMILES

[C@@H]1([C@H]([C@@H](OC([C@H]1O)NC2=NC(=NC(=N2)Cl)NO)C(=O)O)O)O

InChI

InChI=1S/C9H12ClN5O7/c10-7-12-8(14-9(13-7)15-21)11-5-3(18)1(16)2(17)4(22-5)6(19)20/h1-5,16-18,21H,(H,19,20)(H2,11,12,13,14,15)/t1-,2+,3-,4+,5?/m0/s1

InChIKey

RYTVOJCKSXKLCY-RQBVIIMYSA-N

Compound name

(2R,3R,4S,5S)-6-[[4-chloro-6-(hydroxyamino)-1,3,5-triazin-2-yl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid

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]+	338.04978	170.1
[M+Na]+	360.03172	176.8
[M-H]-	336.03522	168.1
[M+NH4]+	355.07632	175.3
[M+K]+	376.00566	174.1
[M+H-H2O]+	320.03976	162.3
[M+HCOO]-	382.04070	177.4
[M+CH3COO]-	396.05635	204.2
[M+Na-2H]-	358.01717	171.8
[M]+	337.04195	168.1
[M]-	337.04305	168.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

338.04978

170.1

[M+Na]+

360.03172

176.8

[M-H]-

336.03522

168.1

[M+NH4]+

355.07632

175.3

[M+K]+

376.00566

174.1

[M+H-H2O]+

320.03976

162.3

[M+HCOO]-

382.04070

177.4

[M+CH3COO]-

396.05635

204.2

[M+Na-2H]-

358.01717

171.8

[M]+

337.04195

168.1

[M]-

337.04305

168.1

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

Dact+glca+o

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe