PubChemLite - (2-p-tolyl-ethyl)-carbamic acid (2s,5r)-5-(5-methyl-2,4-dioxo-3,4-dihydro-2h-pyrimidin-1-yl)-2,5-dihydro-furan-2-ylmethyl ester (C20H23N3O5)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)CCNC(=O)OC[C@@H]2C=C[C@@H](O2)N3C=C(C(=O)NC3=O)C

InChI

InChI=1S/C20H23N3O5/c1-13-3-5-15(6-4-13)9-10-21-20(26)27-12-16-7-8-17(28-16)23-11-14(2)18(24)22-19(23)25/h3-8,11,16-17H,9-10,12H2,1-2H3,(H,21,26)(H,22,24,25)/t16-,17+/m0/s1

InChIKey

QTEOBOJFUCTXHS-DLBZAZTESA-N

Compound name

[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl N-[2-(4-methylphenyl)ethyl]carbamate

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]+	386.17104	191.1
[M+Na]+	408.15298	198.3
[M-H]-	384.15648	198.3
[M+NH4]+	403.19758	199.3
[M+K]+	424.12692	194.5
[M+H-H2O]+	368.16102	181.0
[M+HCOO]-	430.16196	210.4
[M+CH3COO]-	444.17761	218.5
[M+Na-2H]-	406.13843	190.8
[M]+	385.16321	194.2
[M]-	385.16431	194.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

386.17104

191.1

[M+Na]+

408.15298

198.3

[M-H]-

384.15648

198.3

[M+NH4]+

403.19758

199.3

[M+K]+

424.12692

194.5

[M+H-H2O]+

368.16102

181.0

[M+HCOO]-

430.16196

210.4

[M+CH3COO]-

444.17761

218.5

[M+Na-2H]-

406.13843

190.8

[M]+

385.16321

194.2

[M]-

385.16431

194.2

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

(2-p-tolyl-ethyl)-carbamic acid (2s,5r)-5-(5-methyl-2,4-dioxo-3,4-dihydro-2h-pyrimidin-1-yl)-2,5-dihydro-furan-2-ylmethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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