CID 16074380

Morpholinone-based inhibitor 9

Structural Information

Molecular Formula
C35H41N3O6S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)N(CC2CCCC2)C[C@H](CN3[C@H](CO[C@H](C3=O)CC4=CC(=CC=C4)C#N)CC5=CC=CC=C5)O
InChI
InChI=1S/C35H41N3O6S/c1-43-32-14-16-33(17-15-32)45(41,42)37(22-27-10-5-6-11-27)23-31(39)24-38-30(19-26-8-3-2-4-9-26)25-44-34(35(38)40)20-28-12-7-13-29(18-28)21-36/h2-4,7-9,12-18,27,30-31,34,39H,5-6,10-11,19-20,22-25H2,1H3/t30-,31+,34-/m0/s1
InChIKey
RBHLYDAZGYDJGN-HHMOXRITSA-N
Compound name
N-[(2S)-3-[(2S,5S)-5-benzyl-2-[(3-cyanophenyl)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

631.2716 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.27888 256.3
[M+Na]+ 654.26082 258.8
[M-H]- 630.26432 265.3
[M+NH4]+ 649.30542 254.6
[M+K]+ 670.23476 252.1
[M+H-H2O]+ 614.26886 238.6
[M+HCOO]- 676.26980 260.2
[M+CH3COO]- 690.28545 267.6
[M+Na-2H]- 652.24627 249.4
[M]+ 631.27105 251.4
[M]- 631.27215 251.4
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.