CID 488069

(2s)-n-[(1s,2r)-1-benzyl-3-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxy-propyl]-2-(2-pyridylsulfonylamino)butanediamide

Structural Information

Molecular Formula
C30H37N5O6S
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NS(=O)(=O)C3=CC=CC=N3)O
InChI
InChI=1S/C30H37N5O6S/c1-30(2,3)34-28(38)22-14-8-7-13-21(22)18-25(36)23(17-20-11-5-4-6-12-20)33-29(39)24(19-26(31)37)35-42(40,41)27-15-9-10-16-32-27/h4-16,23-25,35-36H,17-19H2,1-3H3,(H2,31,37)(H,33,39)(H,34,38)/t23-,24-,25+/m0/s1
InChIKey
LTBBDCJNPQTKCZ-CCDWMCETSA-N
Compound name
(2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]-2-(pyridin-2-ylsulfonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

595.24646 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.25374 234.2
[M+Na]+ 618.23568 230.2
[M-H]- 594.23918 238.3
[M+NH4]+ 613.28028 231.9
[M+K]+ 634.20962 228.1
[M+H-H2O]+ 578.24372 223.5
[M+HCOO]- 640.24466 242.9
[M+CH3COO]- 654.26031 263.6
[M+Na-2H]- 616.22113 234.7
[M]+ 595.24591 233.5
[M]- 595.24701 233.5
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.