PubChemLite - Ethyl (e,4s)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-5-[(3s)-2-oxopyrrolidin-3-yl]pent-2-enoate (C19H22Cl2N2O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)COC2=CC(=C(C=C2)Cl)Cl

InChI

InChI=1S/C19H22Cl2N2O5/c1-2-27-18(25)6-3-13(9-12-7-8-22-19(12)26)23-17(24)11-28-14-4-5-15(20)16(21)10-14/h3-6,10,12-13H,2,7-9,11H2,1H3,(H,22,26)(H,23,24)/b6-3+/t12-,13+/m0/s1

InChIKey

ZUOMIMFZJSPSFN-SLEPRMHMSA-N

Compound name

ethyl (E,4S)-4-[[2-(3,4-dichlorophenoxy)acetyl]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]+	429.09786	197.3
[M+Na]+	451.07980	202.1
[M-H]-	427.08330	200.2
[M+NH4]+	446.12440	207.8
[M+K]+	467.05374	196.0
[M+H-H2O]+	411.08784	190.6
[M+HCOO]-	473.08878	205.6
[M+CH3COO]-	487.10443	221.8
[M+Na-2H]-	449.06525	192.4
[M]+	428.09003	201.0
[M]-	428.09113	201.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.09786

197.3

[M+Na]+

451.07980

202.1

[M-H]-

427.08330

200.2

[M+NH4]+

446.12440

207.8

[M+K]+

467.05374

196.0

[M+H-H2O]+

411.08784

190.6

[M+HCOO]-

473.08878

205.6

[M+CH3COO]-

487.10443

221.8

[M+Na-2H]-

449.06525

192.4

[M]+

428.09003

201.0

[M]-

428.09113

201.0

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-[[2-(3,4-dichlorophenoxy)acetyl]amino]-5-[(3s)-2-oxopyrrolidin-3-yl]pent-2-enoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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