PubChemLite - Lysine derivative 46 (C32H39N3O5S)

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(=O)N

InChI

InChI=1S/C32H39N3O5S/c1-22(2)20-35(41(38,39)24-17-15-23(3)16-18-24)30(31(33)36)14-8-9-19-34-32(37)40-21-29-27-12-6-4-10-25(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,(H2,33,36)(H,34,37)/t30-/m0/s1

InChIKey

KGJXHNNSMMCNMR-PMERELPUSA-N

Compound name

9H-fluoren-9-ylmethyl N-[(5S)-6-amino-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-oxohexyl]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]+	578.26833	240.8
[M+Na]+	600.25027	240.3
[M-H]-	576.25377	247.6
[M+NH4]+	595.29487	246.8
[M+K]+	616.22421	237.6
[M+H-H2O]+	560.25831	231.8
[M+HCOO]-	622.25925	252.6
[M+CH3COO]-	636.27490	264.9
[M+Na-2H]-	598.23572	238.6
[M]+	577.26050	247.1
[M]-	577.26160	247.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.26833

240.8

[M+Na]+

600.25027

240.3

[M-H]-

576.25377

247.6

[M+NH4]+

595.29487

246.8

[M+K]+

616.22421

237.6

[M+H-H2O]+

560.25831

231.8

[M+HCOO]-

622.25925

252.6

[M+CH3COO]-

636.27490

264.9

[M+Na-2H]-

598.23572

238.6

[M]+

577.26050

247.1

[M]-

577.26160

247.1

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

Lysine derivative 46

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe