CID 509635

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

Structural Information

Molecular Formula
C32H42N6O5S3
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)NCCN5CCCC5
InChI
InChI=1S/C32H42N6O5S3/c1-23(2)19-38(20-29(39)28(16-24-8-4-3-5-9-24)36-32(40)43-21-25-18-33-22-44-25)46(41,42)26-10-11-27-30(17-26)45-31(35-27)34-12-15-37-13-6-7-14-37/h3-5,8-11,17-18,22-23,28-29,39H,6-7,12-16,19-21H2,1-2H3,(H,34,35)(H,36,40)/t28-,29+/m0/s1
InChIKey
BZJGLXYIBZEANO-URLMMPGGSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[[2-(2-pyrrolidin-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

686.23785 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.24513 245.7
[M+Na]+ 709.22707 245.2
[M-H]- 685.23057 254.0
[M+NH4]+ 704.27167 247.1
[M+K]+ 725.20101 242.2
[M+H-H2O]+ 669.23511 240.8
[M+HCOO]- 731.23605 248.0
[M+CH3COO]- 745.25170 268.7
[M+Na-2H]- 707.21252 245.7
[M]+ 686.23730 251.9
[M]- 686.23840 251.9
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.