CID 464326

Chembl141398

Structural Information

Molecular Formula
C29H36N2O6S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)C2=CC=CC=C2OC)O)S(=O)(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C29H36N2O6S/c1-21(2)19-31(38(34,35)24-16-14-23(36-3)15-17-24)20-27(32)26(18-22-10-6-5-7-11-22)30-29(33)25-12-8-9-13-28(25)37-4/h5-17,21,26-27,32H,18-20H2,1-4H3,(H,30,33)/t26-,27+/m0/s1
InChIKey
GGEKVPJEZSCVNJ-RRPNLBNLSA-N
Compound name
N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-methoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.22943 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.23671 229.1
[M+Na]+ 563.21865 228.2
[M-H]- 539.22215 236.6
[M+NH4]+ 558.26325 232.3
[M+K]+ 579.19259 226.2
[M+H-H2O]+ 523.22669 218.1
[M+HCOO]- 585.22763 241.4
[M+CH3COO]- 599.24328 252.4
[M+Na-2H]- 561.20410 226.7
[M]+ 540.22888 234.7
[M]- 540.22998 234.7
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.