PubChemLite - Lysine derivative 47 (C32H39N3O4S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H39N3O4S2/c1-22(2)20-35(41(37,38)24-17-15-23(3)16-18-24)30(31(33)40)14-8-9-19-34-32(36)39-21-29-27-12-6-4-10-25(27)26-11-5-7-13-28(26)29/h4-7,10-13,15-18,22,29-30H,8-9,14,19-21H2,1-3H3,(H2,33,40)(H,34,36)/t30-/m0/s1

InChIKey

FDKQBZGZYHFMOQ-PMERELPUSA-N

Compound name

9H-fluoren-9-ylmethyl N-[(5S)-6-amino-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-sulfanylidenehexyl]carbamate

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]+	594.24548	242.2
[M+Na]+	616.22742	241.9
[M-H]-	592.23092	247.8
[M+NH4]+	611.27202	248.0
[M+K]+	632.20136	237.1
[M+H-H2O]+	576.23546	234.0
[M+HCOO]-	638.23640	248.4
[M+CH3COO]-	652.25205	265.5
[M+Na-2H]-	614.21287	240.6
[M]+	593.23765	248.3
[M]-	593.23875	248.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

594.24548

242.2

[M+Na]+

616.22742

241.9

[M-H]-

592.23092

247.8

[M+NH4]+

611.27202

248.0

[M+K]+

632.20136

237.1

[M+H-H2O]+

576.23546

234.0

[M+HCOO]-

638.23640

248.4

[M+CH3COO]-

652.25205

265.5

[M+Na-2H]-

614.21287

240.6

[M]+

593.23765

248.3

[M]-

593.23875

248.3

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

Lysine derivative 47

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe