PubChemLite - Lysine sulfonamide 15n (C33H44N4O7S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C33H44N4O7S/c1-24(2)19-37(45(40,41)30-14-10-27(34)11-15-30)28(22-38)6-4-5-17-35-33(39)36(20-25-7-12-29(42-3)13-8-25)21-26-9-16-31-32(18-26)44-23-43-31/h7-16,18,24,28,38H,4-6,17,19-23,34H2,1-3H3,(H,35,39)/t28-/m0/s1

InChIKey

YLZXTYZKINQZLV-NDEPHWFRSA-N

Compound name

3-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]urea

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]+	641.30038	255.2
[M+Na]+	663.28232	252.1
[M-H]-	639.28582	265.2
[M+NH4]+	658.32692	254.3
[M+K]+	679.25626	253.7
[M+H-H2O]+	623.29036	244.9
[M+HCOO]-	685.29130	266.6
[M+CH3COO]-	699.30695	277.7
[M+Na-2H]-	661.26777	253.7
[M]+	640.29255	262.7
[M]-	640.29365	262.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

641.30038

255.2

[M+Na]+

663.28232

252.1

[M-H]-

639.28582

265.2

[M+NH4]+

658.32692

254.3

[M+K]+

679.25626

253.7

[M+H-H2O]+

623.29036

244.9

[M+HCOO]-

685.29130

266.6

[M+CH3COO]-

699.30695

277.7

[M+Na-2H]-

661.26777

253.7

[M]+

640.29255

262.7

[M]-

640.29365

262.7

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

Lysine sulfonamide 15n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe