PubChemLite - Lysine sulfonamide 19d (C34H45FN4O5S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCN([C@@H](CCCCNC(=S)N(CC1=CC=C(C=C1)F)CC2=CC3=C(C=C2)OCCO3)CO)S(=O)(=O)C4=CC=C(C=C4)N

InChI

InChI=1S/C34H45FN4O5S2/c1-25(2)16-18-39(46(41,42)31-13-11-29(36)12-14-31)30(24-40)5-3-4-17-37-34(45)38(22-26-6-9-28(35)10-7-26)23-27-8-15-32-33(21-27)44-20-19-43-32/h6-15,21,25,30,40H,3-5,16-20,22-24,36H2,1-2H3,(H,37,45)/t30-/m0/s1

InChIKey

BFUBIKTUZNMXLM-PMERELPUSA-N

Compound name

3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-fluorophenyl)methyl]thiourea

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]+	673.28884	256.3
[M+Na]+	695.27078	252.5
[M-H]-	671.27428	262.3
[M+NH4]+	690.31538	252.6
[M+K]+	711.24472	250.1
[M+H-H2O]+	655.27882	244.2
[M+HCOO]-	717.27976	258.8
[M+CH3COO]-	731.29541	281.7
[M+Na-2H]-	693.25623	255.9
[M]+	672.28101	258.8
[M]-	672.28211	258.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

673.28884

256.3

[M+Na]+

695.27078

252.5

[M-H]-

671.27428

262.3

[M+NH4]+

690.31538

252.6

[M+K]+

711.24472

250.1

[M+H-H2O]+

655.27882

244.2

[M+HCOO]-

717.27976

258.8

[M+CH3COO]-

731.29541

281.7

[M+Na-2H]-

693.25623

255.9

[M]+

672.28101

258.8

[M]-

672.28211

258.8

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

Lysine sulfonamide 19d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe