PubChemLite - Chembl42820 (C21H24Cl2FN3O7)

Structural Information

Molecular Formula

SMILES

CCC1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CNC(=O)[C@H](C)OC3=C(C=C(C(=C3)OC)Cl)Cl)O)F

InChI

InChI=1S/C21H24Cl2FN3O7/c1-4-10-8-27(21(31)26-19(10)30)20-16(24)17(28)15(34-20)7-25-18(29)9(2)33-14-6-13(32-3)11(22)5-12(14)23/h5-6,8-9,15-17,20,28H,4,7H2,1-3H3,(H,25,29)(H,26,30,31)/t9-,15+,16-,17+,20+/m0/s1

InChIKey

NQXYZAIBCVSURW-KZEOBUNESA-N

Compound name

(2S)-2-(2,4-dichloro-5-methoxyphenoxy)-N-[[(2R,3R,4S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluoro-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]+	520.10481	213.5
[M+Na]+	542.08675	222.2
[M-H]-	518.09025	218.4
[M+NH4]+	537.13135	217.9
[M+K]+	558.06069	217.8
[M+H-H2O]+	502.09479	205.1
[M+HCOO]-	564.09573	218.4
[M+CH3COO]-	578.11138	241.3
[M+Na-2H]-	540.07220	207.0
[M]+	519.09698	220.6
[M]-	519.09808	220.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.10481

213.5

[M+Na]+

542.08675

222.2

[M-H]-

518.09025

218.4

[M+NH4]+

537.13135

217.9

[M+K]+

558.06069

217.8

[M+H-H2O]+

502.09479

205.1

[M+HCOO]-

564.09573

218.4

[M+CH3COO]-

578.11138

241.3

[M+Na-2H]-

540.07220

207.0

[M]+

519.09698

220.6

[M]-

519.09808

220.6

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

Chembl42820

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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