CID 475224

N-[(1s,2r)-1-benzyl-2-hydroxy-4-[isopropyl(p-tolylsulfonyl)amino]butyl]-3-hydroxy-2,5-dimethyl-benzamide

Structural Information

Molecular Formula
C30H38N2O5S
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)C)O)C)O)C(C)C
InChI
InChI=1S/C30H38N2O5S/c1-20(2)32(38(36,37)25-13-11-21(3)12-14-25)16-15-28(33)27(19-24-9-7-6-8-10-24)31-30(35)26-17-22(4)18-29(34)23(26)5/h6-14,17-18,20,27-28,33-34H,15-16,19H2,1-5H3,(H,31,35)/t27-,28+/m0/s1
InChIKey
CWDMORVMLNMDAI-WUFINQPMSA-N
Compound name
3-hydroxy-N-[(2S,3R)-3-hydroxy-5-[(4-methylphenyl)sulfonyl-propan-2-ylamino]-1-phenylpentan-2-yl]-2,5-dimethylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

538.2501 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.25738 229.6
[M+Na]+ 561.23932 229.7
[M-H]- 537.24282 236.3
[M+NH4]+ 556.28392 232.8
[M+K]+ 577.21326 226.4
[M+H-H2O]+ 521.24736 219.4
[M+HCOO]- 583.24830 239.8
[M+CH3COO]- 597.26395 253.8
[M+Na-2H]- 559.22477 224.8
[M]+ 538.24955 233.3
[M]- 538.25065 233.3
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.