CID 503079

(2s)-n-[(1s,2r)-1-benzyl-3-[2-(tert-butylcarbamoyl)phenyl]sulfanyl-2-hydroxy-propyl]-n',n'-dimethyl-2-(quinoline-2-carbonylamino)butanediamide

Structural Information

Molecular Formula
C37H43N5O5S
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1SC[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N(C)C)NC(=O)C3=NC4=CC=CC=C4C=C3)O
InChI
InChI=1S/C37H43N5O5S/c1-37(2,3)41-34(45)26-16-10-12-18-32(26)48-23-31(43)29(21-24-13-7-6-8-14-24)39-36(47)30(22-33(44)42(4)5)40-35(46)28-20-19-25-15-9-11-17-27(25)38-28/h6-20,29-31,43H,21-23H2,1-5H3,(H,39,47)(H,40,46)(H,41,45)/t29-,30-,31-/m0/s1
InChIKey
ACNYVEFAQLFLCL-CHQNGUEUSA-N
Compound name
(2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]sulfanyl-3-hydroxy-1-phenylbutan-2-yl]-N',N'-dimethyl-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

669.29846 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.30574 254.5
[M+Na]+ 692.28768 248.8
[M-H]- 668.29118 260.0
[M+NH4]+ 687.33228 250.9
[M+K]+ 708.26162 247.5
[M+H-H2O]+ 652.29572 243.1
[M+HCOO]- 714.29666 261.6
[M+CH3COO]- 728.31231 282.6
[M+Na-2H]- 690.27313 252.9
[M]+ 669.29791 256.7
[M]- 669.29901 256.7
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.