CID 509645

3-amino-n-((1s,2r)-1-benzyl-2-hydroxy-3-{isobutyl[(2-{[2-(1-piperazinyl)ethyl]amino}-1,3-benzothiazol-6-yl)sulfonyl]amino}propyl)-2-methylbenzamide

Structural Information

Molecular Formula
C35H47N7O4S2
SMILES
CC1=C(C=CC=C1N)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)NCCN5CCNCC5)O
InChI
InChI=1S/C35H47N7O4S2/c1-24(2)22-42(23-32(43)31(20-26-8-5-4-6-9-26)39-34(44)28-10-7-11-29(36)25(28)3)48(45,46)27-12-13-30-33(21-27)47-35(40-30)38-16-19-41-17-14-37-15-18-41/h4-13,21,24,31-32,37,43H,14-20,22-23,36H2,1-3H3,(H,38,40)(H,39,44)/t31-,32+/m0/s1
InChIKey
ZSMAJISEURQSMT-AJQTZOPKSA-N
Compound name
3-amino-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-(2-piperazin-1-ylethylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]-1-phenylbutan-2-yl]-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

693.3131 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 694.32038 243.7
[M+Na]+ 716.30232 240.3
[M-H]- 692.30582 248.5
[M+NH4]+ 711.34692 238.8
[M+K]+ 732.27626 234.9
[M+H-H2O]+ 676.31036 234.5
[M+HCOO]- 738.31130 244.7
[M+CH3COO]- 752.32695 280.3
[M+Na-2H]- 714.28777 244.6
[M]+ 693.31255 243.3
[M]- 693.31365 243.3
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.