CID 16074379

Morpholinone-based inhibitor 5

Structural Information

Molecular Formula
C28H38N2O6S
SMILES
C[C@H]1C(=O)N([C@H](CO1)CC2=CC=CC=C2)C[C@@H](CN(CC3CCCC3)S(=O)(=O)C4=CC=C(C=C4)OC)O
InChI
InChI=1S/C28H38N2O6S/c1-21-28(32)30(24(20-36-21)16-22-8-4-3-5-9-22)19-25(31)18-29(17-23-10-6-7-11-23)37(33,34)27-14-12-26(35-2)13-15-27/h3-5,8-9,12-15,21,23-25,31H,6-7,10-11,16-20H2,1-2H3/t21-,24-,25+/m0/s1
InChIKey
PBWNGEMFPZKLHH-GVXSCFBNSA-N
Compound name
N-[(2S)-3-[(2S,5S)-5-benzyl-2-methyl-3-oxomorpholin-4-yl]-2-hydroxypropyl]-N-(cyclopentylmethyl)-4-methoxybenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

530.24506 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.25234 226.0
[M+Na]+ 553.23428 226.1
[M-H]- 529.23778 236.0
[M+NH4]+ 548.27888 229.5
[M+K]+ 569.20822 223.8
[M+H-H2O]+ 513.24232 216.3
[M+HCOO]- 575.24326 234.1
[M+CH3COO]- 589.25891 246.0
[M+Na-2H]- 551.21973 221.3
[M]+ 530.24451 227.5
[M]- 530.24561 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

literature stripe

Patent stripe

No patent data available for this compound.