PubChemLite - Chembl293441 (C21H23ClN2O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)C2=CC3=C(C=CC(=C3)Cl)OC2

InChI

InChI=1S/C21H23ClN2O5/c1-2-28-19(25)6-4-17(11-13-7-8-23-20(13)26)24-21(27)15-9-14-10-16(22)3-5-18(14)29-12-15/h3-6,9-10,13,17H,2,7-8,11-12H2,1H3,(H,23,26)(H,24,27)/b6-4+/t13-,17+/m0/s1

InChIKey

FUDPGCHBEDGBSA-HMBFSZGFSA-N

Compound name

ethyl (E,4S)-4-[(6-chloro-2H-chromene-3-carbonyl)amino]-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]+	419.13683	199.2
[M+Na]+	441.11877	202.9
[M-H]-	417.12227	203.5
[M+NH4]+	436.16337	208.8
[M+K]+	457.09271	198.3
[M+H-H2O]+	401.12681	191.6
[M+HCOO]-	463.12775	208.8
[M+CH3COO]-	477.14340	222.5
[M+Na-2H]-	439.10422	196.3
[M]+	418.12900	200.3
[M]-	418.13010	200.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.13683

199.2

[M+Na]+

441.11877

202.9

[M-H]-

417.12227

203.5

[M+NH4]+

436.16337

208.8

[M+K]+

457.09271

198.3

[M+H-H2O]+

401.12681

191.6

[M+HCOO]-

463.12775

208.8

[M+CH3COO]-

477.14340

222.5

[M+Na-2H]-

439.10422

196.3

[M]+

418.12900

200.3

[M]-

418.13010

200.3

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

Chembl293441

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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