CID 464330

Chembl141002

Structural Information

Molecular Formula
C29H36N2O6S
SMILES
CC1=C(C=C(C=C1)O)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN(CC(C)C)S(=O)(=O)C3=CC=C(C=C3)OC)O
InChI
InChI=1S/C29H36N2O6S/c1-20(2)18-31(38(35,36)25-14-12-24(37-4)13-15-25)19-28(33)27(16-22-8-6-5-7-9-22)30-29(34)26-17-23(32)11-10-21(26)3/h5-15,17,20,27-28,32-33H,16,18-19H2,1-4H3,(H,30,34)/t27-,28+/m0/s1
InChIKey
CBTFDXNYOBORCA-WUFINQPMSA-N
Compound name
5-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.22943 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.23671 228.2
[M+Na]+ 563.21865 227.7
[M-H]- 539.22215 234.7
[M+NH4]+ 558.26325 231.0
[M+K]+ 579.19259 225.2
[M+H-H2O]+ 523.22669 217.8
[M+HCOO]- 585.22763 239.0
[M+CH3COO]- 599.24328 251.8
[M+Na-2H]- 561.20410 224.9
[M]+ 540.22888 232.5
[M]- 540.22998 232.5
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.