CID 464327

Chembl139346

Structural Information

Molecular Formula
C28H34N2O6S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)C2=CC=CC=C2O)O)S(=O)(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C28H34N2O6S/c1-20(2)18-30(37(34,35)23-15-13-22(36-3)14-16-23)19-27(32)25(17-21-9-5-4-6-10-21)29-28(33)24-11-7-8-12-26(24)31/h4-16,20,25,27,31-32H,17-19H2,1-3H3,(H,29,33)/t25-,27+/m0/s1
InChIKey
WSEWTWAUPHGPDH-AHKZPQOWSA-N
Compound name
2-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

526.21375 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.22103 224.0
[M+Na]+ 549.20297 223.1
[M-H]- 525.20647 230.3
[M+NH4]+ 544.24757 227.0
[M+K]+ 565.17691 220.6
[M+H-H2O]+ 509.21101 213.6
[M+HCOO]- 571.21195 235.2
[M+CH3COO]- 585.22760 247.6
[M+Na-2H]- 547.18842 221.8
[M]+ 526.21320 227.5
[M]- 526.21430 227.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.