PubChemLite - Ethyl (e,4s)-4-[(5-bromo-1h-indole-2-carbonyl)amino]-5-[(3s)-2-oxopyrrolidin-3-yl]pent-2-enoate (C20H22BrN3O4)

Structural Information

Molecular Formula

SMILES

CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)C2=CC3=C(N2)C=CC(=C3)Br

InChI

InChI=1S/C20H22BrN3O4/c1-2-28-18(25)6-4-15(10-12-7-8-22-19(12)26)23-20(27)17-11-13-9-14(21)3-5-16(13)24-17/h3-6,9,11-12,15,24H,2,7-8,10H2,1H3,(H,22,26)(H,23,27)/b6-4+/t12-,15+/m0/s1

InChIKey

KRJXCQNBNKZLGW-XARUKTKKSA-N

Compound name

ethyl (E,4S)-4-[(5-bromo-1H-indole-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]+	448.08666	199.9
[M+Na]+	470.06860	207.0
[M-H]-	446.07210	204.7
[M+NH4]+	465.11320	212.7
[M+K]+	486.04254	194.1
[M+H-H2O]+	430.07664	197.8
[M+HCOO]-	492.07758	213.9
[M+CH3COO]-	506.09323	220.7
[M+Na-2H]-	468.05405	197.2
[M]+	447.07883	216.9
[M]-	447.07993	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.08666

199.9

[M+Na]+

470.06860

207.0

[M-H]-

446.07210

204.7

[M+NH4]+

465.11320

212.7

[M+K]+

486.04254

194.1

[M+H-H2O]+

430.07664

197.8

[M+HCOO]-

492.07758

213.9

[M+CH3COO]-

506.09323

220.7

[M+Na-2H]-

468.05405

197.2

[M]+

447.07883

216.9

[M]-

447.07993

216.9

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-[(5-bromo-1h-indole-2-carbonyl)amino]-5-[(3s)-2-oxopyrrolidin-3-yl]pent-2-enoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe