PubChemLite - N-[2-(1-formyl-2-methyl-propyl)-1-(4-piperidin-1-yl-but-2-enoyl)-pyrrolidin-3-yl]-methanesulfonamide (C19H33N3O4S)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H](C=O)[C@H]1[C@@H](CCN1C(=O)/C=C/CN2CCCCC2)NS(=O)(=O)C

InChI

InChI=1S/C19H33N3O4S/c1-15(2)16(14-23)19-17(20-27(3,25)26)9-13-22(19)18(24)8-7-12-21-10-5-4-6-11-21/h7-8,14-17,19-20H,4-6,9-13H2,1-3H3/b8-7+/t16-,17+,19-/m0/s1

InChIKey

BSBJWRKWANAVRQ-POTLKAILSA-N

Compound name

N-[(2S,3R)-2-[(2S)-3-methyl-1-oxobutan-2-yl]-1-[(E)-4-piperidin-1-ylbut-2-enoyl]pyrrolidin-3-yl]methanesulfonamide

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]+	400.22646	197.2
[M+Na]+	422.20840	197.9
[M-H]-	398.21190	199.1
[M+NH4]+	417.25300	206.8
[M+K]+	438.18234	194.7
[M+H-H2O]+	382.21644	189.4
[M+HCOO]-	444.21738	204.0
[M+CH3COO]-	458.23303	221.0
[M+Na-2H]-	420.19385	190.8
[M]+	399.21863	195.1
[M]-	399.21973	195.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.22646

197.2

[M+Na]+

422.20840

197.9

[M-H]-

398.21190

199.1

[M+NH4]+

417.25300

206.8

[M+K]+

438.18234

194.7

[M+H-H2O]+

382.21644

189.4

[M+HCOO]-

444.21738

204.0

[M+CH3COO]-

458.23303

221.0

[M+Na-2H]-

420.19385

190.8

[M]+

399.21863

195.1

[M]-

399.21973

195.1

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

N-[2-(1-formyl-2-methyl-propyl)-1-(4-piperidin-1-yl-but-2-enoyl)-pyrrolidin-3-yl]-methanesulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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