PubChemLite - Ec 809-849-9 (C20H25ClN4O4)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=CN=C(N=C1NCC2=CC(=C(C=C2)OC)Cl)N3CCC[C@H]3CO

InChI

InChI=1S/C20H25ClN4O4/c1-3-29-19(27)15-11-23-20(25-8-4-5-14(25)12-26)24-18(15)22-10-13-6-7-17(28-2)16(21)9-13/h6-7,9,11,14,26H,3-5,8,10,12H2,1-2H3,(H,22,23,24)/t14-/m0/s1

InChIKey

NUTJUOHYJBWTSH-AWEZNQCLSA-N

Compound name

ethyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]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]+	421.16371	198.5
[M+Na]+	443.14565	204.7
[M-H]-	419.14915	203.0
[M+NH4]+	438.19025	206.1
[M+K]+	459.11959	199.2
[M+H-H2O]+	403.15369	187.9
[M+HCOO]-	465.15463	210.8
[M+CH3COO]-	479.17028	224.3
[M+Na-2H]-	441.13110	196.4
[M]+	420.15588	202.3
[M]-	420.15698	202.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.16371

198.5

[M+Na]+

443.14565

204.7

[M-H]-

419.14915

203.0

[M+NH4]+

438.19025

206.1

[M+K]+

459.11959

199.2

[M+H-H2O]+

403.15369

187.9

[M+HCOO]-

465.15463

210.8

[M+CH3COO]-

479.17028

224.3

[M+Na-2H]-

441.13110

196.4

[M]+

420.15588

202.3

[M]-

420.15698

202.3

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

Ec 809-849-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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