CID 509657

N-[6-[[(2r,3s)-3-[[2-(4-cyano-2,6-dimethyl-phenoxy)acetyl]amino]-2-hydroxy-4-phenyl-butyl]-isobutyl-sulfamoyl]-1,3-benzothiazol-2-yl]-2-pyrrolidin-1-yl-acetamide

Structural Information

Molecular Formula
C38H46N6O6S2
SMILES
CC1=CC(=CC(=C1OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN(CC(C)C)S(=O)(=O)C3=CC4=C(C=C3)N=C(S4)NC(=O)CN5CCCC5)O)C)C#N
InChI
InChI=1S/C38H46N6O6S2/c1-25(2)21-44(52(48,49)30-12-13-31-34(19-30)51-38(41-31)42-35(46)23-43-14-8-9-15-43)22-33(45)32(18-28-10-6-5-7-11-28)40-36(47)24-50-37-26(3)16-29(20-39)17-27(37)4/h5-7,10-13,16-17,19,25,32-33,45H,8-9,14-15,18,21-24H2,1-4H3,(H,40,47)(H,41,42,46)/t32-,33+/m0/s1
InChIKey
BUORABGJEWPEPY-JHOUSYSJSA-N
Compound name
N-[6-[[(2R,3S)-3-[[2-(4-cyano-2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-pyrrolidin-1-ylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

746.29205 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.29933 282.7
[M+Na]+ 769.28127 282.6
[M-H]- 745.28477 288.7
[M+NH4]+ 764.32587 279.4
[M+K]+ 785.25521 278.3
[M+H-H2O]+ 729.28931 267.9
[M+HCOO]- 791.29025 283.1
[M+CH3COO]- 805.30590 288.3
[M+Na-2H]- 767.26672 276.9
[M]+ 746.29150 283.0
[M]- 746.29260 283.0
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.