CID 509643

3-pyridinylmethyl (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
C34H45N7O5S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CN=CC=C2)O)S(=O)(=O)C3=CC4=C(C=C3)N=C(S4)NCCN5CCNCC5
InChI
InChI=1S/C34H45N7O5S2/c1-25(2)22-41(23-31(42)30(19-26-7-4-3-5-8-26)39-34(43)46-24-27-9-6-12-36-21-27)48(44,45)28-10-11-29-32(20-28)47-33(38-29)37-15-18-40-16-13-35-14-17-40/h3-12,20-21,25,30-31,35,42H,13-19,22-24H2,1-2H3,(H,37,38)(H,39,43)/t30-,31+/m0/s1
InChIKey
WMNRQZMUWOXQIF-IOWSJCHKSA-N
Compound name
pyridin-3-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

695.29236 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.29964 240.1
[M+Na]+ 718.28158 236.3
[M-H]- 694.28508 244.2
[M+NH4]+ 713.32618 233.9
[M+K]+ 734.25552 231.5
[M+H-H2O]+ 678.28962 230.5
[M+HCOO]- 740.29056 240.4
[M+CH3COO]- 754.30621 273.8
[M+Na-2H]- 716.26703 243.0
[M]+ 695.29181 241.5
[M]- 695.29291 241.5
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.