(3as,6s,6ar)-4-acetyl-1-(1-benzoylpyrrolidine-2-carbonyl)-6-methyl-3,3a,6,6a-tetrahydro-2h-pyrrolo[3,2-b]pyrrol-5-one (C21H25N3O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]2[C@H](CCN2C(=O)C3CCCN3C(=O)C4=CC=CC=C4)N(C1=O)C(=O)C

InChI

InChI=1S/C21H25N3O4/c1-13-18-16(24(14(2)25)19(13)26)10-12-23(18)21(28)17-9-6-11-22(17)20(27)15-7-4-3-5-8-15/h3-5,7-8,13,16-18H,6,9-12H2,1-2H3/t13-,16-,17?,18+/m0/s1

InChIKey

VZDDCGWIGRMTKB-JCTARUDMSA-N

Compound name

(3aS,6S,6aR)-4-acetyl-1-(1-benzoylpyrrolidine-2-carbonyl)-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

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]+	384.191776	193.5
[M+Na]+	406.173718	198.1
[M-H]-	382.177224	200.7
[M+NH4]+	401.218323	207.0
[M+K]+	422.147658	195.1
[M+H-H2O]+	366.181760	185.9
[M+HCOO]-	428.182701	206.4
[M+CH3COO]-	442.198351	218.5
[M+Na-2H]-	404.159166	183.4
[M]+	383.18395142	191.2
[M]-	383.18504858	191.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.191776

193.5

[M+Na]+

406.173718

198.1

[M-H]-

382.177224

200.7

[M+NH4]+

401.218323

207.0

[M+K]+

422.147658

195.1

[M+H-H2O]+

366.181760

185.9

[M+HCOO]-

428.182701

206.4

[M+CH3COO]-

442.198351

218.5

[M+Na-2H]-

404.159166

183.4

[M]+

383.18395142

191.2

[M]-

383.18504858

191.2

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

(3as,6s,6ar)-4-acetyl-1-(1-benzoylpyrrolidine-2-carbonyl)-6-methyl-3,3a,6,6a-tetrahydro-2h-pyrrolo[3,2-b]pyrrol-5-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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