CID 3006636

Lysine sulfonamide 19b

Structural Information

Molecular Formula
C34H46N4O6S2
SMILES
CC(C)CCN([C@@H](CCCCNC(=S)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/C34H46N4O6S2/c1-25(2)17-19-38(46(40,41)31-14-10-28(35)11-15-31)29(23-39)6-4-5-18-36-34(45)37(21-26-7-12-30(42-3)13-8-26)22-27-9-16-32-33(20-27)44-24-43-32/h7-16,20,25,29,39H,4-6,17-19,21-24,35H2,1-3H3,(H,36,45)/t29-/m0/s1
InChIKey
SPDFGCYXBCIFOC-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]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

670.2859 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.