PubChemLite - Lysine derivative 16 (C35H36N2O6S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N(CC2=CC=CC=C2)[C@@H](CCCCNC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)C(=O)O

InChI

InChI=1S/C35H36N2O6S/c1-25-18-20-27(21-19-25)44(41,42)37(23-26-11-3-2-4-12-26)33(34(38)39)17-9-10-22-36-35(40)43-24-32-30-15-7-5-13-28(30)29-14-6-8-16-31(29)32/h2-8,11-16,18-21,32-33H,9-10,17,22-24H2,1H3,(H,36,40)(H,38,39)/t33-/m0/s1

InChIKey

SCPPGKSTBURNFW-XIFFEERXSA-N

Compound name

(2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic 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]+	613.23671	245.9
[M+Na]+	635.21865	245.7
[M-H]-	611.22215	254.9
[M+NH4]+	630.26325	249.6
[M+K]+	651.19259	242.2
[M+H-H2O]+	595.22669	235.9
[M+HCOO]-	657.22763	257.3
[M+CH3COO]-	671.24328	263.8
[M+Na-2H]-	633.20410	245.7
[M]+	612.22888	252.1
[M]-	612.22998	252.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

613.23671

245.9

[M+Na]+

635.21865

245.7

[M-H]-

611.22215

254.9

[M+NH4]+

630.26325

249.6

[M+K]+

651.19259

242.2

[M+H-H2O]+

595.22669

235.9

[M+HCOO]-

657.22763

257.3

[M+CH3COO]-

671.24328

263.8

[M+Na-2H]-

633.20410

245.7

[M]+

612.22888

252.1

[M]-

612.22998

252.1

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

Lysine derivative 16

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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