PubChemLite - 2-butenedioic acid, 2-[1,2,3,4-tetrahydro-2,4-dioxo-1-[(2r,5s)-tetrahydro-5-(hydroxymethyl)-2-furanyl]-5-pyrimidinyl]-, 4-ethyl 1-methyl ester, (2z)- (C16H20N2O8)

Structural Information

Molecular Formula

SMILES

CCOC(=O)/C=C(/C1=CN(C(=O)NC1=O)[C@H]2CC[C@H](O2)CO)\C(=O)OC

InChI

InChI=1S/C16H20N2O8/c1-3-25-13(20)6-10(15(22)24-2)11-7-18(16(23)17-14(11)21)12-5-4-9(8-19)26-12/h6-7,9,12,19H,3-5,8H2,1-2H3,(H,17,21,23)/b10-6-/t9-,12+/m0/s1

InChIKey

CHXNGTYHVRIAGD-QGWPWEQESA-N

Compound name

4-O-ethyl 1-O-methyl (Z)-2-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]but-2-enedioate

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]+	369.12926	179.3
[M+Na]+	391.11120	185.2
[M-H]-	367.11470	181.6
[M+NH4]+	386.15580	187.6
[M+K]+	407.08514	184.1
[M+H-H2O]+	351.11924	171.5
[M+HCOO]-	413.12018	193.8
[M+CH3COO]-	427.13583	208.9
[M+Na-2H]-	389.09665	176.4
[M]+	368.12143	182.4
[M]-	368.12253	182.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.12926

179.3

[M+Na]+

391.11120

185.2

[M-H]-

367.11470

181.6

[M+NH4]+

386.15580

187.6

[M+K]+

407.08514

184.1

[M+H-H2O]+

351.11924

171.5

[M+HCOO]-

413.12018

193.8

[M+CH3COO]-

427.13583

208.9

[M+Na-2H]-

389.09665

176.4

[M]+

368.12143

182.4

[M]-

368.12253

182.4

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

2-butenedioic acid, 2-[1,2,3,4-tetrahydro-2,4-dioxo-1-[(2r,5s)-tetrahydro-5-(hydroxymethyl)-2-furanyl]-5-pyrimidinyl]-, 4-ethyl 1-methyl ester, (2z)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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