PubChemLite - N-alpha-(2-naphthylsulfonyl)-n(3-amidino-l-phenylalaninyl)-4-acetyl-piperazine (C26H29N5O4S)

Structural Information

Molecular Formula

SMILES

CC(=O)N1CCN(CC1)C(=O)[C@H](CC2=CC(=CC=C2)C(=N)N)NS(=O)(=O)C3=CC4=CC=CC=C4C=C3

InChI

InChI=1S/C26H29N5O4S/c1-18(32)30-11-13-31(14-12-30)26(33)24(16-19-5-4-8-22(15-19)25(27)28)29-36(34,35)23-10-9-20-6-2-3-7-21(20)17-23/h2-10,15,17,24,29H,11-14,16H2,1H3,(H3,27,28)/t24-/m0/s1

InChIKey

ZUWBXGHMVKDMQO-DEOSSOPVSA-N

Compound name

3-[(2S)-3-(4-acetylpiperazin-1-yl)-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide

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]+	508.20131	214.3
[M+Na]+	530.18325	214.7
[M-H]-	506.18675	219.5
[M+NH4]+	525.22785	216.7
[M+K]+	546.15719	209.7
[M+H-H2O]+	490.19129	203.9
[M+HCOO]-	552.19223	222.1
[M+CH3COO]-	566.20788	247.7
[M+Na-2H]-	528.16870	215.3
[M]+	507.19348	210.2
[M]-	507.19458	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.20131

214.3

[M+Na]+

530.18325

214.7

[M-H]-

506.18675

219.5

[M+NH4]+

525.22785

216.7

[M+K]+

546.15719

209.7

[M+H-H2O]+

490.19129

203.9

[M+HCOO]-

552.19223

222.1

[M+CH3COO]-

566.20788

247.7

[M+Na-2H]-

528.16870

215.3

[M]+

507.19348

210.2

[M]-

507.19458

210.2

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

N-alpha-(2-naphthylsulfonyl)-n(3-amidino-l-phenylalaninyl)-4-acetyl-piperazine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe