PubChemLite - Chembl297341 (C21H26N2O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@@H](C1C(=O)N2[C@H]3CCN([C@@H]3[C@@H](C2=O)C)C(=O)OCC4=CC=CC=C4)C

InChI

InChI=1S/C21H26N2O4/c1-12-13(2)17(12)20(25)23-16-9-10-22(18(16)14(3)19(23)24)21(26)27-11-15-7-5-4-6-8-15/h4-8,12-14,16-18H,9-11H2,1-3H3/t12-,13+,14-,16-,17?,18+/m0/s1

InChIKey

UOZDCCIXXAQPLF-ACSMCJTDSA-N

Compound name

benzyl (3aS,6S,6aR)-4-[(2R,3S)-2,3-dimethylcyclopropanecarbonyl]-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]+	371.19655	191.7
[M+Na]+	393.17849	200.3
[M-H]-	369.18199	200.3
[M+NH4]+	388.22309	201.5
[M+K]+	409.15243	194.4
[M+H-H2O]+	353.18653	185.0
[M+HCOO]-	415.18747	207.2
[M+CH3COO]-	429.20312	220.0
[M+Na-2H]-	391.16394	185.0
[M]+	370.18872	195.8
[M]-	370.18982	195.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.19655

191.7

[M+Na]+

393.17849

200.3

[M-H]-

369.18199

200.3

[M+NH4]+

388.22309

201.5

[M+K]+

409.15243

194.4

[M+H-H2O]+

353.18653

185.0

[M+HCOO]-

415.18747

207.2

[M+CH3COO]-

429.20312

220.0

[M+Na-2H]-

391.16394

185.0

[M]+

370.18872

195.8

[M]-

370.18982

195.8

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

Chembl297341

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe