PubChemLite - Lysine sulfonamide 16k (C33H43N5O8S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C33H43N5O8S/c1-24(2)16-18-37(47(43,44)30-13-9-27(34)10-14-30)29(22-39)5-3-4-17-35-33(40)36(20-25-6-11-28(12-7-25)38(41)42)21-26-8-15-31-32(19-26)46-23-45-31/h6-15,19,24,29,39H,3-5,16-18,20-23,34H2,1-2H3,(H,35,40)/t29-/m0/s1

InChIKey

FKDHOENKKMWEMD-LJAQVGFWSA-N

Compound name

3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-nitrophenyl)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]+	670.29054	256.4
[M+Na]+	692.27248	249.9
[M-H]-	668.27598	265.6
[M+NH4]+	687.31708	252.7
[M+K]+	708.24642	247.3
[M+H-H2O]+	652.28052	249.7
[M+HCOO]-	714.28146	267.9
[M+CH3COO]-	728.29711	275.3
[M+Na-2H]-	690.25793	258.8
[M]+	669.28271	259.7
[M]-	669.28381	259.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

670.29054

256.4

[M+Na]+

692.27248

249.9

[M-H]-

668.27598

265.6

[M+NH4]+

687.31708

252.7

[M+K]+

708.24642

247.3

[M+H-H2O]+

652.28052

249.7

[M+HCOO]-

714.28146

267.9

[M+CH3COO]-

728.29711

275.3

[M+Na-2H]-

690.25793

258.8

[M]+

669.28271

259.7

[M]-

669.28381

259.7

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

Lysine sulfonamide 16k

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe