CID 509649

3-amino-n-((1s,2r)-1-benzyl-2-hydroxy-3-{isobutyl[(2-{[(4-methyl-1-piperazinyl)acetyl]amino}-1,3-benzothiazol-6-yl)sulfonyl]amino}propyl)-2-methylbenzamide

Structural Information

Molecular Formula
C36H47N7O5S2
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)NC(=O)CN5CCN(CC5)C)O
InChI
InChI=1S/C36H47N7O5S2/c1-24(2)21-43(22-32(44)31(19-26-9-6-5-7-10-26)38-35(46)28-11-8-12-29(37)25(28)3)50(47,48)27-13-14-30-33(20-27)49-36(39-30)40-34(45)23-42-17-15-41(4)16-18-42/h5-14,20,24,31-32,44H,15-19,21-23,37H2,1-4H3,(H,38,46)(H,39,40,45)/t31-,32+/m0/s1
InChIKey
JHJWCPJXNHTRBK-AJQTZOPKSA-N
Compound name
3-amino-N-[(2S,3R)-3-hydroxy-4-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

721.308 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.31528 253.4
[M+Na]+ 744.29722 249.9
[M-H]- 720.30072 259.6
[M+NH4]+ 739.34182 247.8
[M+K]+ 760.27116 246.3
[M+H-H2O]+ 704.30526 244.1
[M+HCOO]- 766.30620 254.5
[M+CH3COO]- 780.32185 287.9
[M+Na-2H]- 742.28267 253.1
[M]+ 721.30745 255.2
[M]- 721.30855 255.2
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.