2-pentenoic acid, 4-[[(2e)-3-(4-methylphenyl)-1-oxo-2-propenyl]amino]-5-[(3s)-2-oxo-3-pyrrolidinyl]-, ethyl ester, (2e,4s)- (C21H26N2O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H26N2O4/c1-3-27-20(25)11-9-18(14-17-12-13-22-21(17)26)23-19(24)10-8-16-6-4-15(2)5-7-16/h4-11,17-18H,3,12-14H2,1-2H3,(H,22,26)(H,23,24)/b10-8+,11-9+/t17-,18+/m0/s1

InChIKey

CZQIOVNFSIYQIQ-BKZJLJNTSA-N

Compound name

ethyl (E,4S)-4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]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]+	371.196546	192.1
[M+Na]+	393.178488	194.3
[M-H]-	369.181994	194.7
[M+NH4]+	388.223093	203.1
[M+K]+	409.152428	189.5
[M+H-H2O]+	353.186530	183.5
[M+HCOO]-	415.187471	209.0
[M+CH3COO]-	429.203121	215.4
[M+Na-2H]-	391.163936	187.4
[M]+	370.18872142	190.2
[M]-	370.18981858	190.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.196546

192.1

[M+Na]+

393.178488

194.3

[M-H]-

369.181994

194.7

[M+NH4]+

388.223093

203.1

[M+K]+

409.152428

189.5

[M+H-H2O]+

353.186530

183.5

[M+HCOO]-

415.187471

209.0

[M+CH3COO]-

429.203121

215.4

[M+Na-2H]-

391.163936

187.4

[M]+

370.18872142

190.2

[M]-

370.18981858

190.2

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

2-pentenoic acid, 4-[[(2e)-3-(4-methylphenyl)-1-oxo-2-propenyl]amino]-5-[(3s)-2-oxo-3-pyrrolidinyl]-, ethyl ester, (2e,4s)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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