CID 16046180

N-[(2s)-3-[(2r,5s)-2-allyl-5-benzyl-3-oxo-morpholin-4-yl]-2-hydroxy-propyl]-n-(cyclopentylmethyl)-4-methoxy-benzenesulfonamide

Structural Information

Molecular Formula
C30H40N2O6S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)N(CC2CCCC2)C[C@H](CN3[C@H](CO[C@@H](C3=O)CC=C)CC4=CC=CC=C4)O
InChI
InChI=1S/C30H40N2O6S/c1-3-9-29-30(34)32(25(22-38-29)18-23-10-5-4-6-11-23)21-26(33)20-31(19-24-12-7-8-13-24)39(35,36)28-16-14-27(37-2)15-17-28/h3-6,10-11,14-17,24-26,29,33H,1,7-9,12-13,18-22H2,2H3/t25-,26+,29+/m0/s1
InChIKey
NPRGBQREGMCURE-IWVFXYMLSA-N
Compound name
N-[(2S)-3-[(2R,5S)-5-benzyl-3-oxo-2-prop-2-enylmorpholin-4-yl]-2-hydroxypropyl]-N-(cyclopentylmethyl)-4-methoxybenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

556.2607 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.26798 233.7
[M+Na]+ 579.24992 233.0
[M-H]- 555.25342 243.3
[M+NH4]+ 574.29452 235.9
[M+K]+ 595.22386 229.9
[M+H-H2O]+ 539.25796 223.6
[M+HCOO]- 601.25890 241.2
[M+CH3COO]- 615.27455 251.0
[M+Na-2H]- 577.23537 228.0
[M]+ 556.26015 235.0
[M]- 556.26125 235.0
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.