CID 475226

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

Structural Information

Molecular Formula
C28H34N2O6S
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)CCO
InChI
InChI=1S/C28H34N2O6S/c1-20-11-13-23(14-12-20)37(35,36)30(17-18-31)16-15-27(33)25(19-22-7-4-3-5-8-22)29-28(34)24-9-6-10-26(32)21(24)2/h3-14,25,27,31-33H,15-19H2,1-2H3,(H,29,34)/t25-,27+/m0/s1
InChIKey
RGRWVXBXVBOCQA-AHKZPQOWSA-N
Compound name
3-hydroxy-N-[(2S,3R)-3-hydroxy-5-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]-1-phenylpentan-2-yl]-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

526.21375 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.22103 224.0
[M+Na]+ 549.20297 223.8
[M-H]- 525.20647 229.3
[M+NH4]+ 544.24757 226.7
[M+K]+ 565.17691 220.0
[M+H-H2O]+ 509.21101 213.8
[M+HCOO]- 571.21195 234.7
[M+CH3COO]- 585.22760 246.1
[M+Na-2H]- 547.18842 221.8
[M]+ 526.21320 226.7
[M]- 526.21430 226.7
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.