CID 472521

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

Structural Information

Molecular Formula
C30H36F2N4O7S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NS(=O)(=O)C2=CC(=C(C=C2)F)NC(=O)C)O)S(=O)(=O)C3=CC(=C(C=C3)F)NC(=O)C
InChI
InChI=1S/C30H36F2N4O7S2/c1-19(2)17-36(45(42,43)24-11-13-26(32)28(16-24)34-21(4)38)18-30(39)29(14-22-8-6-5-7-9-22)35-44(40,41)23-10-12-25(31)27(15-23)33-20(3)37/h5-13,15-16,19,29-30,35,39H,14,17-18H2,1-4H3,(H,33,37)(H,34,38)/t29-,30+/m0/s1
InChIKey
SFUSXPZXHMTQSJ-XZWHSSHBSA-N
Compound name
N-[5-[[(2S,3R)-4-[(3-acetamido-4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]sulfamoyl]-2-fluorophenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

666.19934 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.20662 246.3
[M+Na]+ 689.18856 243.7
[M-H]- 665.19206 249.6
[M+NH4]+ 684.23316 243.5
[M+K]+ 705.16250 240.6
[M+H-H2O]+ 649.19660 233.9
[M+HCOO]- 711.19754 250.4
[M+CH3COO]- 725.21319 277.1
[M+Na-2H]- 687.17401 245.9
[M]+ 666.19879 248.2
[M]- 666.19989 248.2
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.