PubChemLite - Chembl300091 (C17H21N3O4)

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)NC

InChI

InChI=1S/C17H21N3O4/c1-11-14-13(20(15(11)21)16(22)18-2)8-9-19(14)17(23)24-10-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3,(H,18,22)/t11-,13-,14+/m0/s1

InChIKey

UQKVXJXELOCILO-FPMFFAJLSA-N

Compound name

benzyl (3aS,6S,6aR)-6-methyl-4-(methylcarbamoyl)-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]+	332.16048	178.2
[M+Na]+	354.14242	184.1
[M-H]-	330.14592	183.4
[M+NH4]+	349.18702	193.7
[M+K]+	370.11636	181.5
[M+H-H2O]+	314.15046	170.5
[M+HCOO]-	376.15140	196.3
[M+CH3COO]-	390.16705	209.9
[M+Na-2H]-	352.12787	175.3
[M]+	331.15265	178.4
[M]-	331.15375	178.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

332.16048

178.2

[M+Na]+

354.14242

184.1

[M-H]-

330.14592

183.4

[M+NH4]+

349.18702

193.7

[M+K]+

370.11636

181.5

[M+H-H2O]+

314.15046

170.5

[M+HCOO]-

376.15140

196.3

[M+CH3COO]-

390.16705

209.9

[M+Na-2H]-

352.12787

175.3

[M]+

331.15265

178.4

[M]-

331.15375

178.4

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

Chembl300091

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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