PubChemLite - 3'-(4,5-etoco-triazole)dt (C18H23N5O8)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(N(N=N1)[C@H]2C[C@@H](O[C@@H]2CO)N3C=C(C(=O)NC3=O)C)C(=O)OCC

InChI

InChI=1S/C18H23N5O8/c1-4-29-16(26)13-14(17(27)30-5-2)23(21-20-13)10-6-12(31-11(10)8-24)22-7-9(3)15(25)19-18(22)28/h7,10-12,24H,4-6,8H2,1-3H3,(H,19,25,28)/t10-,11+,12+/m0/s1

InChIKey

ZHAQKMILIDWGIP-QJPTWQEYSA-N

Compound name

diethyl 1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazole-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]+	438.16194	196.9
[M+Na]+	460.14388	204.6
[M-H]-	436.14738	200.3
[M+NH4]+	455.18848	200.4
[M+K]+	476.11782	202.8
[M+H-H2O]+	420.15192	187.8
[M+HCOO]-	482.15286	209.3
[M+CH3COO]-	496.16851	224.2
[M+Na-2H]-	458.12933	191.1
[M]+	437.15411	202.8
[M]-	437.15521	202.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.16194

196.9

[M+Na]+

460.14388

204.6

[M-H]-

436.14738

200.3

[M+NH4]+

455.18848

200.4

[M+K]+

476.11782

202.8

[M+H-H2O]+

420.15192

187.8

[M+HCOO]-

482.15286

209.3

[M+CH3COO]-

496.16851

224.2

[M+Na-2H]-

458.12933

191.1

[M]+

437.15411

202.8

[M]-

437.15521

202.8

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

3'-(4,5-etoco-triazole)dt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe