CID 481273

3-[((3s)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butyl)amino]-5-(tert-butyl)thiophene-2-carboxamide

Structural Information

Molecular Formula
C24H37N3O5S2
SMILES
CC(C)CN(C[C@H](CCNC1=C(SC(=C1)C(C)(C)C)C(=O)N)O)S(=O)(=O)C2=CC=C(C=C2)OC
InChI
InChI=1S/C24H37N3O5S2/c1-16(2)14-27(34(30,31)19-9-7-18(32-6)8-10-19)15-17(28)11-12-26-20-13-21(24(3,4)5)33-22(20)23(25)29/h7-10,13,16-17,26,28H,11-12,14-15H2,1-6H3,(H2,25,29)/t17-/m0/s1
InChIKey
PYSIEMZNZWMLTK-KRWDZBQOSA-N
Compound name
5-tert-butyl-3-[[(3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]amino]thiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

511.21747 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.22475 222.0
[M+Na]+ 534.20669 222.3
[M-H]- 510.21019 226.1
[M+NH4]+ 529.25129 229.0
[M+K]+ 550.18063 218.9
[M+H-H2O]+ 494.21473 213.9
[M+HCOO]- 556.21567 229.3
[M+CH3COO]- 570.23132 248.5
[M+Na-2H]- 532.19214 218.7
[M]+ 511.21692 227.5
[M]- 511.21802 227.5
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.