CID 509642

1,3-thiazol-5-ylmethyl (1s,2r)-1-benzyl-2-hydroxy-3-{isobutyl[(2-{[2-(1-piperazinyl)ethyl]amino}-1,3-benzothiazol-6-yl)sulfonyl]amino}propylcarbamate

Structural Information

Molecular Formula
C32H43N7O5S3
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CN=CS2)O)S(=O)(=O)C3=CC4=C(C=C3)N=C(S4)NCCN5CCNCC5
InChI
InChI=1S/C32H43N7O5S3/c1-23(2)19-39(20-29(40)28(16-24-6-4-3-5-7-24)37-32(41)44-21-25-18-34-22-45-25)47(42,43)26-8-9-27-30(17-26)46-31(36-27)35-12-15-38-13-10-33-11-14-38/h3-9,17-18,22-23,28-29,33,40H,10-16,19-21H2,1-2H3,(H,35,36)(H,37,41)/t28-,29+/m0/s1
InChIKey
NMIHIZKCAXBJCT-URLMMPGGSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-(2-piperazin-1-ylethylamino)-1,3-benzothiazol-6-yl]sulfonyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

701.2488 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.25608 237.5
[M+Na]+ 724.23802 235.3
[M-H]- 700.24152 241.8
[M+NH4]+ 719.28262 234.1
[M+K]+ 740.21196 230.4
[M+H-H2O]+ 684.24606 231.6
[M+HCOO]- 746.24700 235.1
[M+CH3COO]- 760.26265 270.3
[M+Na-2H]- 722.22347 240.3
[M]+ 701.24825 239.8
[M]- 701.24935 239.8
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.