PubChemLite - Chembl61443 (C20H23BrN2O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H23BrN2O4/c1-2-27-19(25)9-7-17(13-15-10-11-22-20(15)26)23-18(24)8-6-14-4-3-5-16(21)12-14/h3-9,12,15,17H,2,10-11,13H2,1H3,(H,22,26)(H,23,24)/b8-6+,9-7+/t15-,17+/m0/s1

InChIKey

BHDJDVQPYHKLHE-AJCOFZJISA-N

Compound name

ethyl (E,4S)-4-[[(E)-3-(3-bromophenyl)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]+	435.09138	197.8
[M+Na]+	457.07332	203.2
[M-H]-	433.07682	202.8
[M+NH4]+	452.11792	210.1
[M+K]+	473.04726	189.9
[M+H-H2O]+	417.08136	194.9
[M+HCOO]-	479.08230	212.6
[M+CH3COO]-	493.09795	220.1
[M+Na-2H]-	455.05877	194.7
[M]+	434.08355	214.0
[M]-	434.08465	214.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.09138

197.8

[M+Na]+

457.07332

203.2

[M-H]-

433.07682

202.8

[M+NH4]+

452.11792

210.1

[M+K]+

473.04726

189.9

[M+H-H2O]+

417.08136

194.9

[M+HCOO]-

479.08230

212.6

[M+CH3COO]-

493.09795

220.1

[M+Na-2H]-

455.05877

194.7

[M]+

434.08355

214.0

[M]-

434.08465

214.0

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

Chembl61443

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe