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]+	338.049776	170.1
[M+Na]+	360.031718	176.8
[M-H]-	336.035224	168.1
[M+NH4]+	355.076323	175.3
[M+K]+	376.005658	174.1
[M+H-H2O]+	320.039760	162.3
[M+HCOO]-	382.040701	177.4
[M+CH3COO]-	396.056351	204.2
[M+Na-2H]-	358.017166	171.8
[M]+	337.04195142	168.1
[M]-	337.04304858	168.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

338.049776

170.1

[M+Na]+

360.031718

176.8

[M-H]-

336.035224

168.1

[M+NH4]+

355.076323

175.3

[M+K]+

376.005658

174.1

[M+H-H2O]+

320.039760

162.3

[M+HCOO]-

382.040701

177.4

[M+CH3COO]-

396.056351

204.2

[M+Na-2H]-

358.017166

171.8

[M]+

337.04195142

168.1

[M]-

337.04304858

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