PubChemLite - Chembl62681 (C22H24N2O4)

Structural Information

Molecular Formula

SMILES

CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)C2=CC3=CC=CC=C3C=C2

InChI

InChI=1S/C22H24N2O4/c1-2-28-20(25)10-9-19(14-18-11-12-23-21(18)26)24-22(27)17-8-7-15-5-3-4-6-16(15)13-17/h3-10,13,18-19H,2,11-12,14H2,1H3,(H,23,26)(H,24,27)/b10-9+/t18-,19+/m0/s1

InChIKey

BWGUINYTRHIFSE-NDUHVBCRSA-N

Compound name

ethyl (E,4S)-4-(naphthalene-2-carbonylamino)-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]+	381.18088	192.1
[M+Na]+	403.16282	194.6
[M-H]-	379.16632	195.7
[M+NH4]+	398.20742	203.4
[M+K]+	419.13676	189.7
[M+H-H2O]+	363.17086	183.4
[M+HCOO]-	425.17180	208.1
[M+CH3COO]-	439.18745	217.6
[M+Na-2H]-	401.14827	190.0
[M]+	380.17305	190.1
[M]-	380.17415	190.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.18088

192.1

[M+Na]+

403.16282

194.6

[M-H]-

379.16632

195.7

[M+NH4]+

398.20742

203.4

[M+K]+

419.13676

189.7

[M+H-H2O]+

363.17086

183.4

[M+HCOO]-

425.17180

208.1

[M+CH3COO]-

439.18745

217.6

[M+Na-2H]-

401.14827

190.0

[M]+

380.17305

190.1

[M]-

380.17415

190.1

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

Chembl62681

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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