CID 513661

1,3-thiazol-5-ylmethyl {(1s,2r)-3-[(1,3-benzothiazol-6-ylsulfonyl)(isobutyl)amino]-1-benzyl-2-hydroxypropyl}carbamate

Structural Information

Molecular Formula
C26H30N4O5S3
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=CS4
InChI
InChI=1S/C26H30N4O5S3/c1-18(2)13-30(38(33,34)21-8-9-22-25(11-21)37-17-28-22)14-24(31)23(10-19-6-4-3-5-7-19)29-26(32)35-15-20-12-27-16-36-20/h3-9,11-12,16-18,23-24,31H,10,13-15H2,1-2H3,(H,29,32)/t23-,24+/m0/s1
InChIKey
UWZVTZMKOKPZHA-BJKOFHAPSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

574.1378 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.14508 230.1
[M+Na]+ 597.12702 232.8
[M-H]- 573.13052 236.6
[M+NH4]+ 592.17162 235.3
[M+K]+ 613.10096 228.3
[M+H-H2O]+ 557.13506 223.9
[M+HCOO]- 619.13600 233.9
[M+CH3COO]- 633.15165 248.2
[M+Na-2H]- 595.11247 231.1
[M]+ 574.13725 237.3
[M]- 574.13835 237.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.