CID 475223

N-[(1s,2r)-1-benzyl-2-hydroxy-4-[isopropyl(p-tolylsulfonyl)amino]butyl]-3-hydroxy-2-methyl-benzamide

Structural Information

Molecular Formula
C29H36N2O5S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N(CC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)C3=C(C(=CC=C3)O)C)O)C(C)C
InChI
InChI=1S/C29H36N2O5S/c1-20(2)31(37(35,36)24-15-13-21(3)14-16-24)18-17-28(33)26(19-23-9-6-5-7-10-23)30-29(34)25-11-8-12-27(32)22(25)4/h5-16,20,26,28,32-33H,17-19H2,1-4H3,(H,30,34)/t26-,28+/m0/s1
InChIKey
CWUUVHJNKQWCDS-XTEPFMGCSA-N
Compound name
3-hydroxy-N-[(2S,3R)-3-hydroxy-5-[(4-methylphenyl)sulfonyl-propan-2-ylamino]-1-phenylpentan-2-yl]-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

524.2345 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.24178 225.5
[M+Na]+ 547.22372 225.4
[M-H]- 523.22722 232.1
[M+NH4]+ 542.26832 229.1
[M+K]+ 563.19766 222.0
[M+H-H2O]+ 507.23176 215.4
[M+HCOO]- 569.23270 236.1
[M+CH3COO]- 583.24835 249.6
[M+Na-2H]- 545.20917 221.8
[M]+ 524.23395 228.5
[M]- 524.23505 228.5
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.