CID 513658

N-[(1s,2r)-3-[1,3-benzothiazol-6-ylsulfonyl(isobutyl)amino]-1-benzyl-2-hydroxy-propyl]-2-methyl-benzamide

Structural Information

Molecular Formula
C29H33N3O4S2
SMILES
CC1=CC=CC=C1C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN(CC(C)C)S(=O)(=O)C3=CC4=C(C=C3)N=CS4)O
InChI
InChI=1S/C29H33N3O4S2/c1-20(2)17-32(38(35,36)23-13-14-25-28(16-23)37-19-30-25)18-27(33)26(15-22-10-5-4-6-11-22)31-29(34)24-12-8-7-9-21(24)3/h4-14,16,19-20,26-27,33H,15,17-18H2,1-3H3,(H,31,34)/t26-,27+/m0/s1
InChIKey
LDICYGXRLQCPGX-RRPNLBNLSA-N
Compound name
N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

551.1912 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.19848 229.5
[M+Na]+ 574.18042 231.5
[M-H]- 550.18392 237.1
[M+NH4]+ 569.22502 234.6
[M+K]+ 590.15436 226.5
[M+H-H2O]+ 534.18846 220.8
[M+HCOO]- 596.18940 237.1
[M+CH3COO]- 610.20505 251.0
[M+Na-2H]- 572.16587 229.2
[M]+ 551.19065 235.4
[M]- 551.19175 235.4
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.