PubChemLite - Chembl141311 (C21H20N2O5S)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)C(=O)/C=C/C(=O)N[C@@H](C)C2=NC3=C(C(=CS3)C)C(=O)O2

InChI

InChI=1S/C21H20N2O5S/c1-4-27-15-7-5-14(6-8-15)16(24)9-10-17(25)22-13(3)19-23-20-18(21(26)28-19)12(2)11-29-20/h5-11,13H,4H2,1-3H3,(H,22,25)/b10-9+/t13-/m0/s1

InChIKey

JMMASICKARBGBA-LXKVQUBZSA-N

Compound name

(E)-4-(4-ethoxyphenyl)-N-[(1S)-1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]-4-oxobut-2-enamide

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]+	413.11656	198.2
[M+Na]+	435.09850	206.4
[M-H]-	411.10200	206.0
[M+NH4]+	430.14310	209.1
[M+K]+	451.07244	202.9
[M+H-H2O]+	395.10654	190.2
[M+HCOO]-	457.10748	214.6
[M+CH3COO]-	471.12313	225.1
[M+Na-2H]-	433.08395	197.2
[M]+	412.10873	207.3
[M]-	412.10983	207.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.11656

198.2

[M+Na]+

435.09850

206.4

[M-H]-

411.10200

206.0

[M+NH4]+

430.14310

209.1

[M+K]+

451.07244

202.9

[M+H-H2O]+

395.10654

190.2

[M+HCOO]-

457.10748

214.6

[M+CH3COO]-

471.12313

225.1

[M+Na-2H]-

433.08395

197.2

[M]+

412.10873

207.3

[M]-

412.10983

207.3

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

Chembl141311

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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