PubChemLite - Chembl62353 (C22H23BrN2O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H23BrN2O4/c1-2-29-20(26)8-7-19(13-16-9-10-24-21(16)27)25-22(28)15-4-3-14-5-6-18(23)12-17(14)11-15/h3-8,11-12,16,19H,2,9-10,13H2,1H3,(H,24,27)(H,25,28)/b8-7+/t16-,19+/m0/s1

InChIKey

VUJUKPADIHZTDG-BOYOMHKPSA-N

Compound name

ethyl (E,4S)-4-[(7-bromonaphthalene-2-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]+	459.09138	203.7
[M+Na]+	481.07332	209.5
[M-H]-	457.07682	209.7
[M+NH4]+	476.11792	215.9
[M+K]+	497.04726	196.7
[M+H-H2O]+	441.08136	201.1
[M+HCOO]-	503.08230	217.3
[M+CH3COO]-	517.09795	226.1
[M+Na-2H]-	479.05877	201.6
[M]+	458.08355	220.4
[M]-	458.08465	220.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.09138

203.7

[M+Na]+

481.07332

209.5

[M-H]-

457.07682

209.7

[M+NH4]+

476.11792

215.9

[M+K]+

497.04726

196.7

[M+H-H2O]+

441.08136

201.1

[M+HCOO]-

503.08230

217.3

[M+CH3COO]-

517.09795

226.1

[M+Na-2H]-

479.05877

201.6

[M]+

458.08355

220.4

[M]-

458.08465

220.4

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

Chembl62353

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe