CID 471187

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

Structural Information

Molecular Formula
C33H37N5O6
SMILES
CC(C)(C)NC(=O)C1=C(C=CO1)C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3)O
InChI
InChI=1S/C33H37N5O6/c1-33(2,3)38-32(43)29-22(15-16-44-29)18-27(39)25(17-20-9-5-4-6-10-20)36-31(42)26(19-28(34)40)37-30(41)24-14-13-21-11-7-8-12-23(21)35-24/h4-16,25-27,39H,17-19H2,1-3H3,(H2,34,40)(H,36,42)(H,37,41)(H,38,43)/t25-,26-,27+/m0/s1
InChIKey
BXSFCGQDSVHGRX-GMQQYTKMSA-N
Compound name
(2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)furan-3-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

599.2744 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.28168 242.2
[M+Na]+ 622.26362 239.1
[M-H]- 598.26712 249.4
[M+NH4]+ 617.30822 240.9
[M+K]+ 638.23756 239.4
[M+H-H2O]+ 582.27166 231.6
[M+HCOO]- 644.27260 256.0
[M+CH3COO]- 658.28825 268.7
[M+Na-2H]- 620.24907 240.2
[M]+ 599.27385 243.1
[M]- 599.27495 243.1
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.