PubChemLite - Ethyl (e,4s)-4-(1-naphthylcarbamoylamino)-5-[(3s)-2-oxopyrrolidin-3-yl]pent-2-enoate (C22H25N3O4)

Structural Information

Molecular Formula

SMILES

CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)NC2=CC=CC3=CC=CC=C32

InChI

InChI=1S/C22H25N3O4/c1-2-29-20(26)11-10-17(14-16-12-13-23-21(16)27)24-22(28)25-19-9-5-7-15-6-3-4-8-18(15)19/h3-11,16-17H,2,12-14H2,1H3,(H,23,27)(H2,24,25,28)/b11-10+/t16-,17+/m0/s1

InChIKey

BLRTZFBOBCNQFR-XXFQCFAGSA-N

Compound name

ethyl (E,4S)-4-(naphthalen-1-ylcarbamoylamino)-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]+	396.19178	194.4
[M+Na]+	418.17372	196.0
[M-H]-	394.17722	197.9
[M+NH4]+	413.21832	204.8
[M+K]+	434.14766	191.3
[M+H-H2O]+	378.18176	185.3
[M+HCOO]-	440.18270	211.4
[M+CH3COO]-	454.19835	222.3
[M+Na-2H]-	416.15917	193.1
[M]+	395.18395	191.6
[M]-	395.18505	191.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.19178

194.4

[M+Na]+

418.17372

196.0

[M-H]-

394.17722

197.9

[M+NH4]+

413.21832

204.8

[M+K]+

434.14766

191.3

[M+H-H2O]+

378.18176

185.3

[M+HCOO]-

440.18270

211.4

[M+CH3COO]-

454.19835

222.3

[M+Na-2H]-

416.15917

193.1

[M]+

395.18395

191.6

[M]-

395.18505

191.6

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-(1-naphthylcarbamoylamino)-5-[(3s)-2-oxopyrrolidin-3-yl]pent-2-enoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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