PubChemLite - Nalpha-(2-naphthylsulfonylglycyl)-3-amidino-d,l-phenylalanine-isopropylester (C20H24N4O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NCC(=O)N[C@@H](CC2=CC(=CC=C2)C(=N)N)C(=O)OC

InChI

InChI=1S/C20H24N4O5S/c1-13-6-8-16(9-7-13)30(27,28)23-12-18(25)24-17(20(26)29-2)11-14-4-3-5-15(10-14)19(21)22/h3-10,17,23H,11-12H2,1-2H3,(H3,21,22)(H,24,25)/t17-/m0/s1

InChIKey

YAEIKQDHLCFGAA-KRWDZBQOSA-N

Compound name

methyl (2S)-3-(3-carbamimidoylphenyl)-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]propanoate

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]+	433.15401	199.7
[M+Na]+	455.13595	201.2
[M-H]-	431.13945	204.6
[M+NH4]+	450.18055	207.0
[M+K]+	471.10989	198.0
[M+H-H2O]+	415.14399	190.1
[M+HCOO]-	477.14493	216.1
[M+CH3COO]-	491.16058	235.7
[M+Na-2H]-	453.12140	199.6
[M]+	432.14618	200.1
[M]-	432.14728	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.15401

199.7

[M+Na]+

455.13595

201.2

[M-H]-

431.13945

204.6

[M+NH4]+

450.18055

207.0

[M+K]+

471.10989

198.0

[M+H-H2O]+

415.14399

190.1

[M+HCOO]-

477.14493

216.1

[M+CH3COO]-

491.16058

235.7

[M+Na-2H]-

453.12140

199.6

[M]+

432.14618

200.1

[M]-

432.14728

200.1

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

Nalpha-(2-naphthylsulfonylglycyl)-3-amidino-d,l-phenylalanine-isopropylester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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