CID 513799

Lysine sulfonamide 16n

Structural Information

Molecular Formula
C34H46N4O7S
SMILES
CC(C)CCN([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/C34H46N4O7S/c1-25(2)17-19-38(46(41,42)31-14-10-28(35)11-15-31)29(23-39)6-4-5-18-36-34(40)37(21-26-7-12-30(43-3)13-8-26)22-27-9-16-32-33(20-27)45-24-44-32/h7-16,20,25,29,39H,4-6,17-19,21-24,35H2,1-3H3,(H,36,40)/t29-/m0/s1
InChIKey
JOPONHSJMMHOPQ-LJAQVGFWSA-N
Compound name
3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

654.3087 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.31598 259.2
[M+Na]+ 677.29792 255.6
[M-H]- 653.30142 269.0
[M+NH4]+ 672.34252 257.7
[M+K]+ 693.27186 257.1
[M+H-H2O]+ 637.30596 248.8
[M+HCOO]- 699.30690 270.3
[M+CH3COO]- 713.32255 280.4
[M+Na-2H]- 675.28337 257.3
[M]+ 654.30815 267.0
[M]- 654.30925 267.0
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.