PubChemLite - (3ar,6r,6as)-4-acetyl-6-methyl-1-[1-(p-tolylsulfonyl)pyrrolidine-2-carbonyl]-3,3a,6,6a-tetrahydro-2h-pyrrolo[3,2-b]pyrrol-5-one (C21H27N3O5S)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@H]2[C@@H](CCN2C(=O)C3CCCN3S(=O)(=O)C4=CC=C(C=C4)C)N(C1=O)C(=O)C

InChI

InChI=1S/C21H27N3O5S/c1-13-6-8-16(9-7-13)30(28,29)23-11-4-5-18(23)21(27)22-12-10-17-19(22)14(2)20(26)24(17)15(3)25/h6-9,14,17-19H,4-5,10-12H2,1-3H3/t14-,17-,18?,19+/m1/s1

InChIKey

QVOXZERIRQOJCX-JWHJLPNXSA-N

Compound name

(3aR,6R,6aS)-4-acetyl-6-methyl-1-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]-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]+	434.17442	205.5
[M+Na]+	456.15636	212.0
[M-H]-	432.15986	213.4
[M+NH4]+	451.20096	218.2
[M+K]+	472.13030	209.2
[M+H-H2O]+	416.16440	200.6
[M+HCOO]-	478.16534	213.7
[M+CH3COO]-	492.18099	224.9
[M+Na-2H]-	454.14181	196.1
[M]+	433.16659	207.6
[M]-	433.16769	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.17442

205.5

[M+Na]+

456.15636

212.0

[M-H]-

432.15986

213.4

[M+NH4]+

451.20096

218.2

[M+K]+

472.13030

209.2

[M+H-H2O]+

416.16440

200.6

[M+HCOO]-

478.16534

213.7

[M+CH3COO]-

492.18099

224.9

[M+Na-2H]-

454.14181

196.1

[M]+

433.16659

207.6

[M]-

433.16769

207.6

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

(3ar,6r,6as)-4-acetyl-6-methyl-1-[1-(p-tolylsulfonyl)pyrrolidine-2-carbonyl]-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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