PubChemLite - Benzyl (3as,6s,6ar)-6-methyl-5-oxo-4-[(e)-3-oxobut-1-enyl]-3,3a,6,6a-tetrahydro-2h-pyrrolo[3,2-b]pyrrole-1-carboxylate (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=C/C(=O)C

InChI

InChI=1S/C19H22N2O4/c1-13(22)8-10-20-16-9-11-21(17(16)14(2)18(20)23)19(24)25-12-15-6-4-3-5-7-15/h3-8,10,14,16-17H,9,11-12H2,1-2H3/b10-8+/t14-,16-,17+/m0/s1

InChIKey

RPKPBMQJCVNPKB-WEUZOMIGSA-N

Compound name

benzyl (3aS,6S,6aR)-6-methyl-5-oxo-4-[(E)-3-oxobut-1-enyl]-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	182.9
[M+Na]+	365.14718	189.2
[M-H]-	341.15068	187.7
[M+NH4]+	360.19178	198.1
[M+K]+	381.12112	185.4
[M+H-H2O]+	325.15522	175.3
[M+HCOO]-	387.15616	199.5
[M+CH3COO]-	401.17181	210.5
[M+Na-2H]-	363.13263	178.2
[M]+	342.15741	183.8
[M]-	342.15851	183.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.16524

182.9

[M+Na]+

365.14718

189.2

[M-H]-

341.15068

187.7

[M+NH4]+

360.19178

198.1

[M+K]+

381.12112

185.4

[M+H-H2O]+

325.15522

175.3

[M+HCOO]-

387.15616

199.5

[M+CH3COO]-

401.17181

210.5

[M+Na-2H]-

363.13263

178.2

[M]+

342.15741

183.8

[M]-

342.15851

183.8

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

Benzyl (3as,6s,6ar)-6-methyl-5-oxo-4-[(e)-3-oxobut-1-enyl]-3,3a,6,6a-tetrahydro-2h-pyrrolo[3,2-b]pyrrole-1-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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