PubChemLite - Schembl5911260 (C22H27N3O9S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(NC(=S)N1)COC(=O)OCC2COC(O2)(C)C)C(=O)OCCC3=CC(=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C22H27N3O9S/c1-13-18(19(26)30-8-7-14-5-4-6-15(9-14)25(28)29)17(24-20(35)23-13)12-32-21(27)31-10-16-11-33-22(2,3)34-16/h4-6,9,16-17H,7-8,10-12H2,1-3H3,(H2,23,24,35)

InChIKey

OQUABPKSHCXVRZ-UHFFFAOYSA-N

Compound name

2-(3-nitrophenyl)ethyl 4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxycarbonyloxymethyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

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]+	510.15408	215.8
[M+Na]+	532.13602	216.7
[M-H]-	508.13952	220.6
[M+NH4]+	527.18062	217.9
[M+K]+	548.10996	211.4
[M+H-H2O]+	492.14406	212.2
[M+HCOO]-	554.14500	222.3
[M+CH3COO]-	568.16065	227.2
[M+Na-2H]-	530.12147	215.3
[M]+	509.14625	217.4
[M]-	509.14735	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.15408

215.8

[M+Na]+

532.13602

216.7

[M-H]-

508.13952

220.6

[M+NH4]+

527.18062

217.9

[M+K]+

548.10996

211.4

[M+H-H2O]+

492.14406

212.2

[M+HCOO]-

554.14500

222.3

[M+CH3COO]-

568.16065

227.2

[M+Na-2H]-

530.12147

215.3

[M]+

509.14625

217.4

[M]-

509.14735

217.4

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

Schembl5911260

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe