PubChemLite - Schembl9780931 (C20H24ClN3O6)

Structural Information

Molecular Formula

SMILES

CCC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=O)C(C)OC3=CC=CC=C3Cl)O

InChI

InChI=1S/C20H24ClN3O6/c1-3-12-10-24(20(28)23-19(12)27)17-8-14(25)16(30-17)9-22-18(26)11(2)29-15-7-5-4-6-13(15)21/h4-7,10-11,14,16-17,25H,3,8-9H2,1-2H3,(H,22,26)(H,23,27,28)/t11?,14-,16+,17+/m0/s1

InChIKey

DVZFXTAFUAKDNU-UYRXFPLLSA-N

Compound name

2-(2-chlorophenoxy)-N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]propanamide

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]+	438.14266	200.3
[M+Na]+	460.12460	207.0
[M-H]-	436.12810	206.2
[M+NH4]+	455.16920	206.7
[M+K]+	476.09854	202.8
[M+H-H2O]+	420.13264	191.6
[M+HCOO]-	482.13358	211.4
[M+CH3COO]-	496.14923	225.7
[M+Na-2H]-	458.11005	196.9
[M]+	437.13483	204.0
[M]-	437.13593	204.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.14266

200.3

[M+Na]+

460.12460

207.0

[M-H]-

436.12810

206.2

[M+NH4]+

455.16920

206.7

[M+K]+

476.09854

202.8

[M+H-H2O]+

420.13264

191.6

[M+HCOO]-

482.13358

211.4

[M+CH3COO]-

496.14923

225.7

[M+Na-2H]-

458.11005

196.9

[M]+

437.13483

204.0

[M]-

437.13593

204.0

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

Schembl9780931

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe