PubChemLite - Lysine derivative 8 (C31H30N2O6S)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=CC=C2S(=O)(=O)NCCCC[C@@H](C(=O)O)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35

InChI

InChI=1S/C31H30N2O6S/c34-30(35)28(17-7-8-19-32-40(37,38)29-18-9-11-21-10-1-2-12-22(21)29)33-31(36)39-20-27-25-15-5-3-13-23(25)24-14-4-6-16-26(24)27/h1-6,9-16,18,27-28,32H,7-8,17,19-20H2,(H,33,36)(H,34,35)/t28-/m0/s1

InChIKey

CAQRLZGXBZJVNM-NDEPHWFRSA-N

Compound name

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(naphthalen-1-ylsulfonylamino)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]+	559.18971	227.9
[M+Na]+	581.17165	229.5
[M-H]-	557.17515	233.9
[M+NH4]+	576.21625	234.7
[M+K]+	597.14559	225.2
[M+H-H2O]+	541.17969	219.6
[M+HCOO]-	603.18063	238.7
[M+CH3COO]-	617.19628	251.8
[M+Na-2H]-	579.15710	231.3
[M]+	558.18188	233.4
[M]-	558.18298	233.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.18971

227.9

[M+Na]+

581.17165

229.5

[M-H]-

557.17515

233.9

[M+NH4]+

576.21625

234.7

[M+K]+

597.14559

225.2

[M+H-H2O]+

541.17969

219.6

[M+HCOO]-

603.18063

238.7

[M+CH3COO]-

617.19628

251.8

[M+Na-2H]-

579.15710

231.3

[M]+

558.18188

233.4

[M]-

558.18298

233.4

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

Lysine derivative 8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe