PubChemLite - Lysine derivative 5 (C28H30N2O6S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NCCCC[C@@H](C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24

InChI

InChI=1S/C28H30N2O6S/c1-19-13-15-20(16-14-19)37(34,35)29-17-7-6-12-26(27(31)32)30-28(33)36-18-25-23-10-4-2-8-21(23)22-9-3-5-11-24(22)25/h2-5,8-11,13-16,25-26,29H,6-7,12,17-18H2,1H3,(H,30,33)(H,31,32)/t26-/m0/s1

InChIKey

WIACKTUQKMCUJV-SANMLTNESA-N

Compound name

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-methylphenyl)sulfonylamino]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]+	523.18971	222.7
[M+Na]+	545.17165	224.8
[M-H]-	521.17515	228.3
[M+NH4]+	540.21625	230.5
[M+K]+	561.14559	220.7
[M+H-H2O]+	505.17969	214.7
[M+HCOO]-	567.18063	235.0
[M+CH3COO]-	581.19628	245.2
[M+Na-2H]-	543.15710	224.0
[M]+	522.18188	228.5
[M]-	522.18298	228.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.18971

222.7

[M+Na]+

545.17165

224.8

[M-H]-

521.17515

228.3

[M+NH4]+

540.21625

230.5

[M+K]+

561.14559

220.7

[M+H-H2O]+

505.17969

214.7

[M+HCOO]-

567.18063

235.0

[M+CH3COO]-

581.19628

245.2

[M+Na-2H]-

543.15710

224.0

[M]+

522.18188

228.5

[M]-

522.18298

228.5

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

Lysine derivative 5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe