(2s)-2-[(3as,6s,6ar)-6-methyl-5-oxo-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carbonyl]-n-(4-isopropylphenyl)pyrrolidine-1-carboxamide (C22H30N4O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]3CCCN3C(=O)NC4=CC=C(C=C4)C(C)C)NC1=O

InChI

InChI=1S/C22H30N4O3/c1-13(2)15-6-8-16(9-7-15)23-22(29)25-11-4-5-18(25)21(28)26-12-10-17-19(26)14(3)20(27)24-17/h6-9,13-14,17-19H,4-5,10-12H2,1-3H3,(H,23,29)(H,24,27)/t14-,17-,18-,19+/m0/s1

InChIKey

GULWWYWVYSYBDS-UDTPNQRGSA-N

Compound name

(2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide

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]+	399.239056	199.2
[M+Na]+	421.220998	201.9
[M-H]-	397.224504	204.9
[M+NH4]+	416.265603	211.2
[M+K]+	437.194938	197.9
[M+H-H2O]+	381.229040	191.3
[M+HCOO]-	443.229981	211.0
[M+CH3COO]-	457.245631	222.8
[M+Na-2H]-	419.206446	189.0
[M]+	398.23123142	194.1
[M]-	398.23232858	194.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.239056

199.2

[M+Na]+

421.220998

201.9

[M-H]-

397.224504

204.9

[M+NH4]+

416.265603

211.2

[M+K]+

437.194938

197.9

[M+H-H2O]+

381.229040

191.3

[M+HCOO]-

443.229981

211.0

[M+CH3COO]-

457.245631

222.8

[M+Na-2H]-

419.206446

189.0

[M]+

398.23123142

194.1

[M]-

398.23232858

194.1

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

(2s)-2-[(3as,6s,6ar)-6-methyl-5-oxo-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carbonyl]-n-(4-isopropylphenyl)pyrrolidine-1-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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