CID 509644

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

Structural Information

Molecular Formula
C37H50N6O5S2
SMILES
CC1=C(C(=CC=C1)C)OCC(=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/C37H50N6O5S2/c1-26(2)23-43(50(46,47)30-13-14-31-34(22-30)49-37(41-31)39-17-20-42-18-15-38-16-19-42)24-33(44)32(21-29-11-6-5-7-12-29)40-35(45)25-48-36-27(3)9-8-10-28(36)4/h5-14,22,26,32-33,38,44H,15-21,23-25H2,1-4H3,(H,39,41)(H,40,45)/t32-,33+/m0/s1
InChIKey
MVRCKRPOJMBUOC-JHOUSYSJSA-N
Compound name
2-(2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-(2-piperazin-1-ylethylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]-1-phenylbutan-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

722.3284 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.33568 253.5
[M+Na]+ 745.31762 249.4
[M-H]- 721.32112 258.4
[M+NH4]+ 740.36222 247.6
[M+K]+ 761.29156 244.7
[M+H-H2O]+ 705.32566 243.8
[M+HCOO]- 767.32660 253.5
[M+CH3COO]- 781.34225 282.6
[M+Na-2H]- 743.30307 253.3
[M]+ 722.32785 256.1
[M]- 722.32895 256.1
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.