PubChemLite - Myronate (C10H17NO9S2)

Structural Information

Molecular Formula

SMILES

C=CC/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

InChI

InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1

InChIKey

PHZOWSSBXJXFOR-PTGZALFTSA-N

Compound name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxybut-3-enimidothioate

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]+	360.04178	171.6
[M+Na]+	382.02372	174.2
[M-H]-	358.02722	168.5
[M+NH4]+	377.06832	179.6
[M+K]+	397.99766	170.9
[M+H-H2O]+	342.03176	165.7
[M+HCOO]-	404.03270	174.5
[M+CH3COO]-	418.04835	201.9
[M+Na-2H]-	380.00917	171.6
[M]+	359.03395	172.9
[M]-	359.03505	172.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

360.04178

171.6

[M+Na]+

382.02372

174.2

[M-H]-

358.02722

168.5

[M+NH4]+

377.06832

179.6

[M+K]+

397.99766

170.9

[M+H-H2O]+

342.03176

165.7

[M+HCOO]-

404.03270

174.5

[M+CH3COO]-

418.04835

201.9

[M+Na-2H]-

380.00917

171.6

[M]+

359.03395

172.9

[M]-

359.03505

172.9

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

Myronate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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