PubChemLite - Cj-463 (C21H27N5O6S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CS(=O)(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)NCC2=CC=C(C=C2)C(=N)N

InChI

InChI=1S/C21H27N5O6S/c22-19(23)16-8-6-14(7-9-16)10-24-20(29)17(11-27)25-21(30)18(12-28)26-33(31,32)13-15-4-2-1-3-5-15/h1-9,17-18,26-28H,10-13H2,(H3,22,23)(H,24,29)(H,25,30)/t17-,18+/m0/s1

InChIKey

ZNOKJHWJKULOGM-ZWKOTPCHSA-N

Compound name

(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-3-hydroxypropanamide

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]+	478.17548	205.0
[M+Na]+	500.15742	202.6
[M-H]-	476.16092	206.4
[M+NH4]+	495.20202	208.1
[M+K]+	516.13136	199.9
[M+H-H2O]+	460.16546	195.2
[M+HCOO]-	522.16640	218.3
[M+CH3COO]-	536.18205	242.4
[M+Na-2H]-	498.14287	205.0
[M]+	477.16765	201.7
[M]-	477.16875	201.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.17548

205.0

[M+Na]+

500.15742

202.6

[M-H]-

476.16092

206.4

[M+NH4]+

495.20202

208.1

[M+K]+

516.13136

199.9

[M+H-H2O]+

460.16546

195.2

[M+HCOO]-

522.16640

218.3

[M+CH3COO]-

536.18205

242.4

[M+Na-2H]-

498.14287

205.0

[M]+

477.16765

201.7

[M]-

477.16875

201.7

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

Cj-463

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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