PubChemLite - Chembl305323 (C20H22BrFN2O4)

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)F)Br

InChI

InChI=1S/C20H22BrFN2O4/c1-2-28-19(26)8-5-15(12-14-9-10-23-20(14)27)24-18(25)7-4-13-3-6-17(22)16(21)11-13/h3-8,11,14-15H,2,9-10,12H2,1H3,(H,23,27)(H,24,25)/b7-4+,8-5+/t14-,15+/m0/s1

InChIKey

CTSASDGCROCFDK-DZPAJJIOSA-N

Compound name

ethyl (E,4S)-4-[[(E)-3-(3-bromo-4-fluorophenyl)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]+	453.08198	201.0
[M+Na]+	475.06392	207.4
[M-H]-	451.06742	205.1
[M+NH4]+	470.10852	212.8
[M+K]+	491.03786	193.6
[M+H-H2O]+	435.07196	197.4
[M+HCOO]-	497.07290	214.8
[M+CH3COO]-	511.08855	223.8
[M+Na-2H]-	473.04937	196.7
[M]+	452.07415	216.6
[M]-	452.07525	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.08198

201.0

[M+Na]+

475.06392

207.4

[M-H]-

451.06742

205.1

[M+NH4]+

470.10852

212.8

[M+K]+

491.03786

193.6

[M+H-H2O]+

435.07196

197.4

[M+HCOO]-

497.07290

214.8

[M+CH3COO]-

511.08855

223.8

[M+Na-2H]-

473.04937

196.7

[M]+

452.07415

216.6

[M]-

452.07525

216.6

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

Chembl305323

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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