PubChemLite - Chembl49788 (C21H21N3O5)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]2[C@H](CCN2C(=O)OCC3=CC=CC=C3)N(C1=O)C4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C21H21N3O5/c1-14-19-18(23(20(14)25)16-7-9-17(10-8-16)24(27)28)11-12-22(19)21(26)29-13-15-5-3-2-4-6-15/h2-10,14,18-19H,11-13H2,1H3/t14-,18-,19+/m0/s1

InChIKey

KDMQYOYMUUPWEQ-ZOCIIQOWSA-N

Compound name

benzyl (3aS,6S,6aR)-6-methyl-4-(4-nitrophenyl)-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]+	396.15541	194.1
[M+Na]+	418.13735	198.4
[M-H]-	394.14085	202.4
[M+NH4]+	413.18195	205.4
[M+K]+	434.11129	190.4
[M+H-H2O]+	378.14539	189.3
[M+HCOO]-	440.14633	212.3
[M+CH3COO]-	454.16198	214.2
[M+Na-2H]-	416.12280	193.4
[M]+	395.14758	192.2
[M]-	395.14868	192.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.15541

194.1

[M+Na]+

418.13735

198.4

[M-H]-

394.14085

202.4

[M+NH4]+

413.18195

205.4

[M+K]+

434.11129

190.4

[M+H-H2O]+

378.14539

189.3

[M+HCOO]-

440.14633

212.3

[M+CH3COO]-

454.16198

214.2

[M+Na-2H]-

416.12280

193.4

[M]+

395.14758

192.2

[M]-

395.14868

192.2

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

Chembl49788

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe