PubChemLite - Chembl301787 (C20H24N2O4)

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)C4CC4C

InChI

InChI=1S/C20H24N2O4/c1-12-10-15(12)19(24)22-16-8-9-21(17(16)13(2)18(22)23)20(25)26-11-14-6-4-3-5-7-14/h3-7,12-13,15-17H,8-11H2,1-2H3/t12?,13-,15?,16-,17+/m0/s1

InChIKey

IGUJARIQHGSCCJ-YEDNLZDLSA-N

Compound name

benzyl (3aS,6S,6aR)-6-methyl-4-(2-methylcyclopropanecarbonyl)-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]+	357.18088	187.9
[M+Na]+	379.16282	196.1
[M-H]-	355.16632	196.3
[M+NH4]+	374.20742	197.9
[M+K]+	395.13676	190.5
[M+H-H2O]+	339.17086	181.0
[M+HCOO]-	401.17180	203.8
[M+CH3COO]-	415.18745	216.0
[M+Na-2H]-	377.14827	182.2
[M]+	356.17305	191.3
[M]-	356.17415	191.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.18088

187.9

[M+Na]+

379.16282

196.1

[M-H]-

355.16632

196.3

[M+NH4]+

374.20742

197.9

[M+K]+

395.13676

190.5

[M+H-H2O]+

339.17086

181.0

[M+HCOO]-

401.17180

203.8

[M+CH3COO]-

415.18745

216.0

[M+Na-2H]-

377.14827

182.2

[M]+

356.17305

191.3

[M]-

356.17415

191.3

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

Chembl301787

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe