PubChemLite - 4-oxo-2-phenylmethanesulfonyl-octahydro-pyrrolo[1,2-a]pyrazine-6-carboxylic acid [1-(n-hydroxycarbamimidoyl)-piperidin-4-ylmethyl]-amide (C22H32N6O5S)

Structural Information

Molecular Formula

SMILES

C1C[C@H](N2[C@@H]1CN(CC2=O)S(=O)(=O)CC3=CC=CC=C3)C(=O)NCC4CCN(CC4)/C(=N/O)/N

InChI

InChI=1S/C22H32N6O5S/c23-22(25-31)26-10-8-16(9-11-26)12-24-21(30)19-7-6-18-13-27(14-20(29)28(18)19)34(32,33)15-17-4-2-1-3-5-17/h1-5,16,18-19,31H,6-15H2,(H2,23,25)(H,24,30)/t18-,19-/m0/s1

InChIKey

DHTSUHWLPAEEQB-OALUTQOASA-N

Compound name

(6S,8aS)-2-benzylsulfonyl-N-[[1-[(E)-N'-hydroxycarbamimidoyl]piperidin-4-yl]methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-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]+	493.22276	209.4
[M+Na]+	515.20470	209.0
[M-H]-	491.20820	213.2
[M+NH4]+	510.24930	213.4
[M+K]+	531.17864	205.1
[M+H-H2O]+	475.21274	200.2
[M+HCOO]-	537.21368	214.9
[M+CH3COO]-	551.22933	241.5
[M+Na-2H]-	513.19015	207.7
[M]+	492.21493	203.1
[M]-	492.21603	203.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.22276

209.4

[M+Na]+

515.20470

209.0

[M-H]-

491.20820

213.2

[M+NH4]+

510.24930

213.4

[M+K]+

531.17864

205.1

[M+H-H2O]+

475.21274

200.2

[M+HCOO]-

537.21368

214.9

[M+CH3COO]-

551.22933

241.5

[M+Na-2H]-

513.19015

207.7

[M]+

492.21493

203.1

[M]-

492.21603

203.1

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

4-oxo-2-phenylmethanesulfonyl-octahydro-pyrrolo[1,2-a]pyrazine-6-carboxylic acid [1-(n-hydroxycarbamimidoyl)-piperidin-4-ylmethyl]-amide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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