CID 509640

N-(6-{[[(2r,3s)-3-(formylamino)-2-hydroxy-4-phenylbutyl](isobutyl)amino]sulfonyl}-1,3-benzothiazol-2-yl)-2-(1-pyrrolidinyl)acetamide

Structural Information

Molecular Formula
C28H37N5O5S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC=O)O)S(=O)(=O)C2=CC3=C(C=C2)N=C(S3)NC(=O)CN4CCCC4
InChI
InChI=1S/C28H37N5O5S2/c1-20(2)16-33(17-25(35)24(29-19-34)14-21-8-4-3-5-9-21)40(37,38)22-10-11-23-26(15-22)39-28(30-23)31-27(36)18-32-12-6-7-13-32/h3-5,8-11,15,19-20,24-25,35H,6-7,12-14,16-18H2,1-2H3,(H,29,34)(H,30,31,36)/t24-,25+/m0/s1
InChIKey
JQJGJFYCZRSHES-LOSJGSFVSA-N
Compound name
N-[6-[[(2R,3S)-3-formamido-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

587.22363 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.23091 233.1
[M+Na]+ 610.21285 232.5
[M-H]- 586.21635 239.6
[M+NH4]+ 605.25745 237.0
[M+K]+ 626.18679 229.4
[M+H-H2O]+ 570.22089 225.7
[M+HCOO]- 632.22183 239.7
[M+CH3COO]- 646.23748 257.7
[M+Na-2H]- 608.19830 231.8
[M]+ 587.22308 237.9
[M]- 587.22418 237.9
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.