CID 3013354

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

Structural Information

Molecular Formula
C26H31N5O5S2
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=CN4
InChI
InChI=1S/C26H31N5O5S2/c1-18(2)13-31(38(34,35)21-8-9-22-23(11-21)29-16-28-22)14-25(32)24(10-19-6-4-3-5-7-19)30-26(33)36-15-20-12-27-17-37-20/h3-9,11-12,16-18,24-25,32H,10,13-15H2,1-2H3,(H,28,29)(H,30,33)/t24-,25+/m0/s1
InChIKey
VANNEDNIGYUZHY-LOSJGSFVSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

557.17664 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.18392 224.4
[M+Na]+ 580.16586 226.4
[M-H]- 556.16936 229.9
[M+NH4]+ 575.21046 228.2
[M+K]+ 596.13980 222.8
[M+H-H2O]+ 540.17390 217.2
[M+HCOO]- 602.17484 230.9
[M+CH3COO]- 616.19049 245.6
[M+Na-2H]- 578.15131 224.4
[M]+ 557.17609 230.7
[M]- 557.17719 230.7
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.