PubChemLite - Chembl292942 (C21H24N2O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)C2=CC3=CC=CC=C3OC2

InChI

InChI=1S/C21H24N2O5/c1-2-27-19(24)8-7-17(12-15-9-10-22-20(15)25)23-21(26)16-11-14-5-3-4-6-18(14)28-13-16/h3-8,11,15,17H,2,9-10,12-13H2,1H3,(H,22,25)(H,23,26)/b8-7+/t15-,17+/m0/s1

InChIKey

SJQVINWPPHUDDQ-CRLUXQHQSA-N

Compound name

ethyl (E,4S)-4-(2H-chromene-3-carbonylamino)-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]+	385.17580	192.0
[M+Na]+	407.15774	194.0
[M-H]-	383.16124	196.0
[M+NH4]+	402.20234	201.7
[M+K]+	423.13168	191.0
[M+H-H2O]+	367.16578	183.5
[M+HCOO]-	429.16672	206.2
[M+CH3COO]-	443.18237	217.6
[M+Na-2H]-	405.14319	190.2
[M]+	384.16797	190.4
[M]-	384.16907	190.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.17580

192.0

[M+Na]+

407.15774

194.0

[M-H]-

383.16124

196.0

[M+NH4]+

402.20234

201.7

[M+K]+

423.13168

191.0

[M+H-H2O]+

367.16578

183.5

[M+HCOO]-

429.16672

206.2

[M+CH3COO]-

443.18237

217.6

[M+Na-2H]-

405.14319

190.2

[M]+

384.16797

190.4

[M]-

384.16907

190.4

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

Chembl292942

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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