PubChemLite - Chembl446658 (C19H22N2O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]2[C@H](CCN2C(=O)OCC3=CC=CC=C3)N(C1=O)C(=O)C4CC4

InChI

InChI=1S/C19H22N2O4/c1-12-16-15(21(17(12)22)18(23)14-7-8-14)9-10-20(16)19(24)25-11-13-5-3-2-4-6-13/h2-6,12,14-16H,7-11H2,1H3/t12-,15-,16+/m0/s1

InChIKey

MMMNLJNOOSIRBL-VBNZEHGJSA-N

Compound name

benzyl (3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate

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]+	343.16524	183.9
[M+Na]+	365.14718	191.8
[M-H]-	341.15068	192.1
[M+NH4]+	360.19178	194.3
[M+K]+	381.12112	186.5
[M+H-H2O]+	325.15522	176.8
[M+HCOO]-	387.15616	200.3
[M+CH3COO]-	401.17181	212.0
[M+Na-2H]-	363.13263	179.3
[M]+	342.15741	186.6
[M]-	342.15851	186.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.16524

183.9

[M+Na]+

365.14718

191.8

[M-H]-

341.15068

192.1

[M+NH4]+

360.19178

194.3

[M+K]+

381.12112

186.5

[M+H-H2O]+

325.15522

176.8

[M+HCOO]-

387.15616

200.3

[M+CH3COO]-

401.17181

212.0

[M+Na-2H]-

363.13263

179.3

[M]+

342.15741

186.6

[M]-

342.15851

186.6

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

Chembl446658

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe