CID 6096841

Schembl11988833

Structural Information

Molecular Formula
C28H35N3O7S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CNC(=O)C=C2)O)S(=O)(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C28H35N3O7S/c1-20(2)17-31(39(35,36)24-12-10-23(37-3)11-13-24)18-26(32)25(15-21-7-5-4-6-8-21)30-28(34)38-19-22-9-14-27(33)29-16-22/h4-14,16,20,25-26,32H,15,17-19H2,1-3H3,(H,29,33)(H,30,34)/t25-,26+/m0/s1
InChIKey
DNWJMDIXSRJXKI-IZZNHLLZSA-N
Compound name
(6-oxo-1H-pyridin-3-yl)methyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

557.21954 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.22682 228.8
[M+Na]+ 580.20876 227.8
[M-H]- 556.21226 234.0
[M+NH4]+ 575.25336 229.1
[M+K]+ 596.18270 225.3
[M+H-H2O]+ 540.21680 217.7
[M+HCOO]- 602.21774 239.1
[M+CH3COO]- 616.23339 251.2
[M+Na-2H]- 578.19421 227.5
[M]+ 557.21899 233.3
[M]- 557.22009 233.3
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.