PubChemLite - Lysine sulfonamide 19a (C34H46N4O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCN([C@@H](CCCCNC(=S)N(CC1=CC(=CC=C1)OC)CC2=CC3=C(C=C2)OCO3)CO)S(=O)(=O)C4=CC=C(C=C4)N

InChI

InChI=1S/C34H46N4O6S2/c1-25(2)16-18-38(46(40,41)31-13-11-28(35)12-14-31)29(23-39)8-4-5-17-36-34(45)37(21-26-7-6-9-30(19-26)42-3)22-27-10-15-32-33(20-27)44-24-43-32/h6-7,9-15,19-20,25,29,39H,4-5,8,16-18,21-24,35H2,1-3H3,(H,36,45)/t29-/m0/s1

InChIKey

VRXKJOIIPJFAMB-LJAQVGFWSA-N

Compound name

3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)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]+	671.29318	260.1
[M+Na]+	693.27512	256.8
[M-H]-	669.27862	268.8
[M+NH4]+	688.31972	258.6
[M+K]+	709.24906	255.9
[M+H-H2O]+	653.28316	250.6
[M+HCOO]-	715.28410	266.2
[M+CH3COO]-	729.29975	280.6
[M+Na-2H]-	691.26057	259.1
[M]+	670.28535	267.3
[M]-	670.28645	267.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

671.29318

260.1

[M+Na]+

693.27512

256.8

[M-H]-

669.27862

268.8

[M+NH4]+

688.31972

258.6

[M+K]+

709.24906

255.9

[M+H-H2O]+

653.28316

250.6

[M+HCOO]-

715.28410

266.2

[M+CH3COO]-

729.29975

280.6

[M+Na-2H]-

691.26057

259.1

[M]+

670.28535

267.3

[M]-

670.28645

267.3

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

Lysine sulfonamide 19a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe