CID 16074387

Chembl215206

Structural Information

Molecular Formula
C29H41N3O6S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)N(CC2CCCC2)C[C@H](CN3[C@H](CO[C@@H](C3=O)CCN)CC4=CC=CC=C4)O
InChI
InChI=1S/C29H41N3O6S/c1-37-26-11-13-27(14-12-26)39(35,36)31(18-23-9-5-6-10-23)19-25(33)20-32-24(17-22-7-3-2-4-8-22)21-38-28(15-16-30)29(32)34/h2-4,7-8,11-14,23-25,28,33H,5-6,9-10,15-21,30H2,1H3/t24-,25+,28+/m0/s1
InChIKey
UNKRIVFTEBBFTP-BXTSTYNKSA-N
Compound name
N-[(2S)-3-[(2R,5S)-2-(2-aminoethyl)-5-benzyl-3-oxomorpholin-4-yl]-2-hydroxypropyl]-N-(cyclopentylmethyl)-4-methoxybenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

559.2716 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.27888 232.0
[M+Na]+ 582.26082 230.5
[M-H]- 558.26432 241.0
[M+NH4]+ 577.30542 233.6
[M+K]+ 598.23476 227.9
[M+H-H2O]+ 542.26886 221.8
[M+HCOO]- 604.26980 240.1
[M+CH3COO]- 618.28545 253.8
[M+Na-2H]- 580.24627 227.2
[M]+ 559.27105 232.1
[M]- 559.27215 232.1
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.