PubChemLite - N-alpha-(2-naphthylsulfonyl)-n-(3-amidino-l-phenylalaninyl)-d-pipecolinic acid (C26H28N4O5S)

Structural Information

Molecular Formula

SMILES

C1CCN([C@H](C1)C(=O)O)C(=O)[C@H](CC2=CC(=CC=C2)C(=N)N)NS(=O)(=O)C3=CC4=CC=CC=C4C=C3

InChI

InChI=1S/C26H28N4O5S/c27-24(28)20-9-5-6-17(14-20)15-22(25(31)30-13-4-3-10-23(30)26(32)33)29-36(34,35)21-12-11-18-7-1-2-8-19(18)16-21/h1-2,5-9,11-12,14,16,22-23,29H,3-4,10,13,15H2,(H3,27,28)(H,32,33)/t22-,23+/m0/s1

InChIKey

GNANSBQAIRJZPA-XZOQPEGZSA-N

Compound name

(2R)-1-[(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidine-2-carboxylic acid

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]+	509.18532	211.9
[M+Na]+	531.16726	211.3
[M-H]-	507.17076	216.7
[M+NH4]+	526.21186	214.6
[M+K]+	547.14120	206.9
[M+H-H2O]+	491.17530	202.2
[M+HCOO]-	553.17624	219.6
[M+CH3COO]-	567.19189	246.2
[M+Na-2H]-	529.15271	212.7
[M]+	508.17749	207.0
[M]-	508.17859	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.18532

211.9

[M+Na]+

531.16726

211.3

[M-H]-

507.17076

216.7

[M+NH4]+

526.21186

214.6

[M+K]+

547.14120

206.9

[M+H-H2O]+

491.17530

202.2

[M+HCOO]-

553.17624

219.6

[M+CH3COO]-

567.19189

246.2

[M+Na-2H]-

529.15271

212.7

[M]+

508.17749

207.0

[M]-

508.17859

207.0

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)-d-pipecolinic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe