PubChemLite - Lysine derivative 48 (C32H40N4O4S)

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(=N)N

InChI

InChI=1S/C32H40N4O4S/c1-22(2)20-36(41(38,39)24-17-15-23(3)16-18-24)30(31(33)34)14-8-9-19-35-32(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,(H3,33,34)(H,35,37)/t30-/m0/s1

InChIKey

ZELKXAUDFFQTCC-PMERELPUSA-N

Compound name

9H-fluoren-9-ylmethyl N-[(5S)-6-amino-6-imino-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]+	577.28432	239.1
[M+Na]+	599.26626	238.0
[M-H]-	575.26976	245.7
[M+NH4]+	594.31086	244.9
[M+K]+	615.24020	234.8
[M+H-H2O]+	559.27430	230.0
[M+HCOO]-	621.27524	251.7
[M+CH3COO]-	635.29089	268.1
[M+Na-2H]-	597.25171	237.7
[M]+	576.27649	243.4
[M]-	576.27759	243.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.28432

239.1

[M+Na]+

599.26626

238.0

[M-H]-

575.26976

245.7

[M+NH4]+

594.31086

244.9

[M+K]+

615.24020

234.8

[M+H-H2O]+

559.27430

230.0

[M+HCOO]-

621.27524

251.7

[M+CH3COO]-

635.29089

268.1

[M+Na-2H]-

597.25171

237.7

[M]+

576.27649

243.4

[M]-

576.27759

243.4

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

Lysine derivative 48

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe