CID 475222

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

Structural Information

Molecular Formula
C28H34N2O5S
SMILES
CCN(CC[C@H]([C@H](CC1=CC=CC=C1)NC(=O)C2=C(C(=CC=C2)O)C)O)S(=O)(=O)C3=CC=C(C=C3)C
InChI
InChI=1S/C28H34N2O5S/c1-4-30(36(34,35)23-15-13-20(2)14-16-23)18-17-27(32)25(19-22-9-6-5-7-10-22)29-28(33)24-11-8-12-26(31)21(24)3/h5-16,25,27,31-32H,4,17-19H2,1-3H3,(H,29,33)/t25-,27+/m0/s1
InChIKey
ZLDLCSRYWQKIHG-AHKZPQOWSA-N
Compound name
N-[(2S,3R)-5-[ethyl-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylpentan-2-yl]-3-hydroxy-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

510.21884 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.22612 222.3
[M+Na]+ 533.20806 223.0
[M-H]- 509.21156 229.1
[M+NH4]+ 528.25266 226.6
[M+K]+ 549.18200 219.0
[M+H-H2O]+ 493.21610 212.0
[M+HCOO]- 555.21704 234.3
[M+CH3COO]- 569.23269 245.9
[M+Na-2H]- 531.19351 219.9
[M]+ 510.21829 225.4
[M]- 510.21939 225.4
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.