CID 509656

5-(acetylamino)-n-{(1s,2r)-3-[{[2-(acetylamino)-1,3-benzothiazol-6-yl]sulfonyl}(isobutyl)amino]-1-benzyl-2-hydroxypropyl}-2-methylbenzamide

Structural Information

Molecular Formula
C33H39N5O6S2
SMILES
CC1=C(C=C(C=C1)NC(=O)C)C(=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)C)O
InChI
InChI=1S/C33H39N5O6S2/c1-20(2)18-38(46(43,44)26-13-14-28-31(17-26)45-33(37-28)35-23(5)40)19-30(41)29(15-24-9-7-6-8-10-24)36-32(42)27-16-25(34-22(4)39)12-11-21(27)3/h6-14,16-17,20,29-30,41H,15,18-19H2,1-5H3,(H,34,39)(H,36,42)(H,35,37,40)/t29-,30+/m0/s1
InChIKey
BRPXDGIWRIGFOY-XZWHSSHBSA-N
Compound name
5-acetamido-N-[(2S,3R)-4-[(2-acetamido-1,3-benzothiazol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

665.2342 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 666.24148 252.1
[M+Na]+ 688.22342 250.0
[M-H]- 664.22692 258.9
[M+NH4]+ 683.26802 251.4
[M+K]+ 704.19736 247.6
[M+H-H2O]+ 648.23146 243.0
[M+HCOO]- 710.23240 258.5
[M+CH3COO]- 724.24805 278.3
[M+Na-2H]- 686.20887 251.7
[M]+ 665.23365 258.5
[M]- 665.23475 258.5
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.