PubChemLite - N-alpha-(2-naphthylsulfonyl)-n(3-amidino-l-phenylalaninyl)isopipecolinic acid methyl ester (C27H30N4O5S)

Structural Information

Molecular Formula

SMILES

COC(=O)C1CCN(CC1)C(=O)[C@H](CC2=CC(=CC=C2)C(=N)N)NS(=O)(=O)C3=CC4=CC=CC=C4C=C3

InChI

InChI=1S/C27H30N4O5S/c1-36-27(33)20-11-13-31(14-12-20)26(32)24(16-18-5-4-8-22(15-18)25(28)29)30-37(34,35)23-10-9-19-6-2-3-7-21(19)17-23/h2-10,15,17,20,24,30H,11-14,16H2,1H3,(H3,28,29)/t24-/m0/s1

InChIKey

JJLGQWCKMHPBEB-DEOSSOPVSA-N

Compound name

methyl 1-[(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidine-4-carboxylate

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]+	523.20094	217.4
[M+Na]+	545.18288	216.9
[M-H]-	521.18638	223.4
[M+NH4]+	540.22748	220.2
[M+K]+	561.15682	212.9
[M+H-H2O]+	505.19092	207.1
[M+HCOO]-	567.19186	226.2
[M+CH3COO]-	581.20751	250.2
[M+Na-2H]-	543.16833	217.9
[M]+	522.19311	214.4
[M]-	522.19421	214.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.20094

217.4

[M+Na]+

545.18288

216.9

[M-H]-

521.18638

223.4

[M+NH4]+

540.22748

220.2

[M+K]+

561.15682

212.9

[M+H-H2O]+

505.19092

207.1

[M+HCOO]-

567.19186

226.2

[M+CH3COO]-

581.20751

250.2

[M+Na-2H]-

543.16833

217.9

[M]+

522.19311

214.4

[M]-

522.19421

214.4

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)isopipecolinic acid methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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