PubChemLite - Lysine derivative 52 (C32H41N3O4S)

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)CN

InChI

InChI=1S/C32H41N3O4S/c1-23(2)21-35(40(37,38)26-17-15-24(3)16-18-26)25(20-33)10-8-9-19-34-32(36)39-22-31-29-13-6-4-11-27(29)28-12-5-7-14-30(28)31/h4-7,11-18,23,25,31H,8-10,19-22,33H2,1-3H3,(H,34,36)/t25-/m0/s1

InChIKey

DYEIKIMNAKGFTJ-VWLOTQADSA-N

Compound name

9H-fluoren-9-ylmethyl N-[(5S)-6-amino-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]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]+	564.28908	239.1
[M+Na]+	586.27102	239.3
[M-H]-	562.27452	245.9
[M+NH4]+	581.31562	246.2
[M+K]+	602.24496	235.4
[M+H-H2O]+	546.27906	229.9
[M+HCOO]-	608.28000	251.7
[M+CH3COO]-	622.29565	262.6
[M+Na-2H]-	584.25647	237.3
[M]+	563.28125	245.3
[M]-	563.28235	245.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.28908

239.1

[M+Na]+

586.27102

239.3

[M-H]-

562.27452

245.9

[M+NH4]+

581.31562

246.2

[M+K]+

602.24496

235.4

[M+H-H2O]+

546.27906

229.9

[M+HCOO]-

608.28000

251.7

[M+CH3COO]-

622.29565

262.6

[M+Na-2H]-

584.25647

237.3

[M]+

563.28125

245.3

[M]-

563.28235

245.3

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

Lysine derivative 52

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe