CID 472522

N-(5-{[((3s,2r)-3-{[(2,5-dimethoxyphenyl)sulfonyl]amino}-2-hydroxy-4-phenylbutyl)(2-methylpropyl)amino]sulfonyl}-2-fluorophenyl)acetamide

Structural Information

Molecular Formula
C30H38FN3O8S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NS(=O)(=O)C2=C(C=CC(=C2)OC)OC)O)S(=O)(=O)C3=CC(=C(C=C3)F)NC(=O)C
InChI
InChI=1S/C30H38FN3O8S2/c1-20(2)18-34(44(39,40)24-12-13-25(31)26(17-24)32-21(3)35)19-28(36)27(15-22-9-7-6-8-10-22)33-43(37,38)30-16-23(41-4)11-14-29(30)42-5/h6-14,16-17,20,27-28,33,36H,15,18-19H2,1-5H3,(H,32,35)/t27-,28+/m0/s1
InChIKey
MYBILJDUWUQHIR-WUFINQPMSA-N
Compound name
N-[5-[[(2R,3S)-3-[(2,5-dimethoxyphenyl)sulfonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-2-fluorophenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

651.20844 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.21572 245.5
[M+Na]+ 674.19766 243.4
[M-H]- 650.20116 250.4
[M+NH4]+ 669.24226 243.7
[M+K]+ 690.17160 241.2
[M+H-H2O]+ 634.20570 233.8
[M+HCOO]- 696.20664 250.9
[M+CH3COO]- 710.22229 272.0
[M+Na-2H]- 672.18311 245.7
[M]+ 651.20789 251.7
[M]- 651.20899 251.7
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.