CID 475225

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

Structural Information

Molecular Formula
C28H34N2O6S
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)OC
InChI
InChI=1S/C28H34N2O6S/c1-4-30(37(34,35)23-15-13-22(36-3)14-16-23)18-17-27(32)25(19-21-9-6-5-7-10-21)29-28(33)24-11-8-12-26(31)20(24)2/h5-16,25,27,31-32H,4,17-19H2,1-3H3,(H,29,33)/t25-,27+/m0/s1
InChIKey
KYUUNACSOZSDMJ-AHKZPQOWSA-N
Compound name
N-[(2S,3R)-5-[ethyl-(4-methoxyphenyl)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

526.21375 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.22103 224.9
[M+Na]+ 549.20297 225.2
[M-H]- 525.20647 231.6
[M+NH4]+ 544.24757 228.4
[M+K]+ 565.17691 222.1
[M+H-H2O]+ 509.21101 214.4
[M+HCOO]- 571.21195 237.1
[M+CH3COO]- 585.22760 248.1
[M+Na-2H]- 547.18842 223.0
[M]+ 526.21320 229.4
[M]- 526.21430 229.4
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.