CID 475221

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

Structural Information

Molecular Formula
C27H32N2O5S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N(C)CC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)C3=C(C(=CC=C3)O)C)O
InChI
InChI=1S/C27H32N2O5S/c1-19-12-14-22(15-13-19)35(33,34)29(3)17-16-26(31)24(18-21-8-5-4-6-9-21)28-27(32)23-10-7-11-25(30)20(23)2/h4-15,24,26,30-31H,16-18H2,1-3H3,(H,28,32)/t24-,26+/m0/s1
InChIKey
NLVIIDMMXFRTKT-AZGAKELHSA-N
Compound name
3-hydroxy-N-[(2S,3R)-3-hydroxy-5-[methyl-(4-methylphenyl)sulfonylamino]-1-phenylpentan-2-yl]-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

496.2032 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.21048 218.1
[M+Na]+ 519.19242 219.3
[M-H]- 495.19592 225.1
[M+NH4]+ 514.23702 223.0
[M+K]+ 535.16636 215.4
[M+H-H2O]+ 479.20046 208.1
[M+HCOO]- 541.20140 230.5
[M+CH3COO]- 555.21705 243.0
[M+Na-2H]- 517.17787 216.2
[M]+ 496.20265 221.0
[M]- 496.20375 221.0
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.