CID 513807

Lysine sulfonamide 16e

Structural Information

Molecular Formula
C33H44N4O6S
SMILES
CC(C)CCN([C@@H](CCCCNC(=O)N(CC1=CC=CC=C1)CC2=C3C(=CC=C2)OCO3)CO)S(=O)(=O)C4=CC=C(C=C4)N
InChI
InChI=1S/C33H44N4O6S/c1-25(2)18-20-37(44(40,41)30-16-14-28(34)15-17-30)29(23-38)12-6-7-19-35-33(39)36(21-26-9-4-3-5-10-26)22-27-11-8-13-31-32(27)43-24-42-31/h3-5,8-11,13-17,25,29,38H,6-7,12,18-24,34H2,1-2H3,(H,35,39)/t29-/m0/s1
InChIKey
NKZUVGNXYGUTGS-LJAQVGFWSA-N
Compound name
3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-4-ylmethyl)-1-benzylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

624.29816 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.30544 252.0
[M+Na]+ 647.28738 248.6
[M-H]- 623.29088 261.7
[M+NH4]+ 642.33198 251.7
[M+K]+ 663.26132 249.1
[M+H-H2O]+ 607.29542 241.7
[M+HCOO]- 669.29636 263.4
[M+CH3COO]- 683.31201 274.1
[M+Na-2H]- 645.27283 250.6
[M]+ 624.29761 257.8
[M]- 624.29871 257.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.