PubChemLite - Ethyl (e,4s)-4-[(3,5-dimethoxyphenyl)carbamoylamino]-5-[(3s)-2-oxopyrrolidin-3-yl]pent-2-enoate (C20H27N3O6)

Structural Information

Molecular Formula

SMILES

CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)NC2=CC(=CC(=C2)OC)OC

InChI

InChI=1S/C20H27N3O6/c1-4-29-18(24)6-5-14(9-13-7-8-21-19(13)25)22-20(26)23-15-10-16(27-2)12-17(11-15)28-3/h5-6,10-14H,4,7-9H2,1-3H3,(H,21,25)(H2,22,23,26)/b6-5+/t13-,14+/m0/s1

InChIKey

XFVMIDAJTYKHPS-BUHQSOCUSA-N

Compound name

ethyl (E,4S)-4-[(3,5-dimethoxyphenyl)carbamoylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

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]+	406.19725	195.5
[M+Na]+	428.17919	197.3
[M-H]-	404.18269	198.6
[M+NH4]+	423.22379	204.9
[M+K]+	444.15313	195.1
[M+H-H2O]+	388.18723	186.5
[M+HCOO]-	450.18817	213.9
[M+CH3COO]-	464.20382	224.4
[M+Na-2H]-	426.16464	191.9
[M]+	405.18942	196.5
[M]-	405.19052	196.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.19725

195.5

[M+Na]+

428.17919

197.3

[M-H]-

404.18269

198.6

[M+NH4]+

423.22379

204.9

[M+K]+

444.15313

195.1

[M+H-H2O]+

388.18723

186.5

[M+HCOO]-

450.18817

213.9

[M+CH3COO]-

464.20382

224.4

[M+Na-2H]-

426.16464

191.9

[M]+

405.18942

196.5

[M]-

405.19052

196.5

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

Ethyl (e,4s)-4-[(3,5-dimethoxyphenyl)carbamoylamino]-5-[(3s)-2-oxopyrrolidin-3-yl]pent-2-enoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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