CID 464320

Chembl341697

Structural Information

Molecular Formula
C29H36N2O5S
SMILES
CC1=CC(=CC=C1)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/C29H36N2O5S/c1-21(2)19-31(37(34,35)26-15-13-25(36-4)14-16-26)20-28(32)27(18-23-10-6-5-7-11-23)30-29(33)24-12-8-9-22(3)17-24/h5-17,21,27-28,32H,18-20H2,1-4H3,(H,30,33)/t27-,28+/m0/s1
InChIKey
DXFRLXFMWCJFHO-WUFINQPMSA-N
Compound name
N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.2345 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.24178 226.5
[M+Na]+ 547.22372 226.0
[M-H]- 523.22722 234.1
[M+NH4]+ 542.26832 230.4
[M+K]+ 563.19766 223.1
[M+H-H2O]+ 507.23176 215.7
[M+HCOO]- 569.23270 238.6
[M+CH3COO]- 583.24835 250.3
[M+Na-2H]- 545.20917 223.7
[M]+ 524.23395 230.7
[M]- 524.23505 230.7
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.