PubChemLite - Benzyl (3as,6r,6ar)-4-(2-acetoxyacetyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2h-pyrrolo[3,2-b]pyrrole-1-carboxylate (C19H22N2O6)

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)COC(=O)C

InChI

InChI=1S/C19H22N2O6/c1-12-17-15(21(18(12)24)16(23)11-26-13(2)22)8-9-20(17)19(25)27-10-14-6-4-3-5-7-14/h3-7,12,15,17H,8-11H2,1-2H3/t12-,15+,17-/m1/s1

InChIKey

JSEFBBVIFGHZSU-ISTRZQFTSA-N

Compound name

benzyl (3aS,6R,6aR)-4-(2-acetyloxyacetyl)-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]+	375.15508	187.0
[M+Na]+	397.13702	192.5
[M-H]-	373.14052	192.0
[M+NH4]+	392.18162	200.7
[M+K]+	413.11096	190.7
[M+H-H2O]+	357.14506	179.7
[M+HCOO]-	419.14600	202.9
[M+CH3COO]-	433.16165	215.2
[M+Na-2H]-	395.12247	181.9
[M]+	374.14725	190.1
[M]-	374.14835	190.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.15508

187.0

[M+Na]+

397.13702

192.5

[M-H]-

373.14052

192.0

[M+NH4]+

392.18162

200.7

[M+K]+

413.11096

190.7

[M+H-H2O]+

357.14506

179.7

[M+HCOO]-

419.14600

202.9

[M+CH3COO]-

433.16165

215.2

[M+Na-2H]-

395.12247

181.9

[M]+

374.14725

190.1

[M]-

374.14835

190.1

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

Benzyl (3as,6r,6ar)-4-(2-acetoxyacetyl)-6-methyl-5-oxo-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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