PubChemLite - Lysine derivative 44 (C32H38N2O5S)

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

InChI

InChI=1S/C32H38N2O5S/c1-23(2)20-34(40(37,38)26-17-15-24(3)16-18-26)25(21-35)10-8-9-19-33-32(36)39-22-31-29-13-6-4-11-27(29)28-12-5-7-14-30(28)31/h4-7,11-18,21,23,25,31H,8-10,19-20,22H2,1-3H3,(H,33,36)/t25-/m0/s1

InChIKey

AFGCCEKPFPVRCQ-VWLOTQADSA-N

Compound name

9H-fluoren-9-ylmethyl N-[(5S)-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]+	563.25738	239.8
[M+Na]+	585.23932	240.9
[M-H]-	561.24282	247.3
[M+NH4]+	580.28392	247.3
[M+K]+	601.21326	237.2
[M+H-H2O]+	545.24736	230.7
[M+HCOO]-	607.24830	252.3
[M+CH3COO]-	621.26395	259.2
[M+Na-2H]-	583.22477	238.1
[M]+	562.24955	248.3
[M]-	562.25065	248.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.25738

239.8

[M+Na]+

585.23932

240.9

[M-H]-

561.24282

247.3

[M+NH4]+

580.28392

247.3

[M+K]+

601.21326

237.2

[M+H-H2O]+

545.24736

230.7

[M+HCOO]-

607.24830

252.3

[M+CH3COO]-

621.26395

259.2

[M+Na-2H]-

583.22477

238.1

[M]+

562.24955

248.3

[M]-

562.25065

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 44

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe