PubChemLite - 1-(3,4-diacetoxy-5-acetoxymethyl-tetrahydro-furan-2-yl)-1h-imidazole-4,5-dicarboxylic acid dimethyl ester (C18H22N2O11)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@H]1[C@@H]([C@@H]([C@H](O1)N2C=NC(=C2C(=O)OC)C(=O)OC)OC(=O)C)OC(=O)C

InChI

InChI=1S/C18H22N2O11/c1-8(21)28-6-11-14(29-9(2)22)15(30-10(3)23)16(31-11)20-7-19-12(17(24)26-4)13(20)18(25)27-5/h7,11,14-16H,6H2,1-5H3/t11-,14-,15-,16-/m0/s1

InChIKey

ZXZJUIIWKKLEBB-DDWPSWQVSA-N

Compound name

dimethyl 1-[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]imidazole-4,5-dicarboxylate

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]+	443.12962	189.7
[M+Na]+	465.11156	194.7
[M-H]-	441.11506	195.3
[M+NH4]+	460.15616	198.1
[M+K]+	481.08550	198.7
[M+H-H2O]+	425.11960	183.4
[M+HCOO]-	487.12054	206.0
[M+CH3COO]-	501.13619	227.5
[M+Na-2H]-	463.09701	183.6
[M]+	442.12179	201.3
[M]-	442.12289	201.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.12962

189.7

[M+Na]+

465.11156

194.7

[M-H]-

441.11506

195.3

[M+NH4]+

460.15616

198.1

[M+K]+

481.08550

198.7

[M+H-H2O]+

425.11960

183.4

[M+HCOO]-

487.12054

206.0

[M+CH3COO]-

501.13619

227.5

[M+Na-2H]-

463.09701

183.6

[M]+

442.12179

201.3

[M]-

442.12289

201.3

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

1-(3,4-diacetoxy-5-acetoxymethyl-tetrahydro-furan-2-yl)-1h-imidazole-4,5-dicarboxylic acid dimethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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