CID 16074388

Chembl385929

Structural Information

Molecular Formula
C30H39N3O6S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)N(CC2CCCC2)C[C@H](CN3[C@H](CO[C@@H](C3=O)CCC#N)CC4=CC=CC=C4)O
InChI
InChI=1S/C30H39N3O6S/c1-38-27-13-15-28(16-14-27)40(36,37)32(19-24-10-5-6-11-24)20-26(34)21-33-25(18-23-8-3-2-4-9-23)22-39-29(30(33)35)12-7-17-31/h2-4,8-9,13-16,24-26,29,34H,5-7,10-12,18-22H2,1H3/t25-,26+,29+/m0/s1
InChIKey
SFXXPTJAVSRADD-IWVFXYMLSA-N
Compound name
N-[(2S)-3-[(2R,5S)-5-benzyl-2-(2-cyanoethyl)-3-oxomorpholin-4-yl]-2-hydroxypropyl]-N-(cyclopentylmethyl)-4-methoxybenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

569.256 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.26328 239.7
[M+Na]+ 592.24522 242.3
[M-H]- 568.24872 246.8
[M+NH4]+ 587.28982 241.0
[M+K]+ 608.21916 237.1
[M+H-H2O]+ 552.25326 223.2
[M+HCOO]- 614.25420 244.4
[M+CH3COO]- 628.26985 257.4
[M+Na-2H]- 590.23067 233.9
[M]+ 569.25545 235.8
[M]- 569.25655 235.8
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.