CID 461089

(2s)-n-[(1s)-1-benzyl-3-[(2s)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-2,3-dioxo-propyl]-2-(quinoline-2-carbonylamino)butanediamide

Structural Information

Molecular Formula
C33H38N6O6
SMILES
CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3
InChI
InChI=1S/C33H38N6O6/c1-33(2,3)38-31(44)26-14-9-17-39(26)32(45)28(41)24(18-20-10-5-4-6-11-20)36-30(43)25(19-27(34)40)37-29(42)23-16-15-21-12-7-8-13-22(21)35-23/h4-8,10-13,15-16,24-26H,9,14,17-19H2,1-3H3,(H2,34,40)(H,36,43)(H,37,42)(H,38,44)/t24-,25-,26-/m0/s1
InChIKey
ZLCJQMCRFQLREU-GSDHBNRESA-N
Compound name
(2S)-N-[(2S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3,4-dioxo-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

614.2853 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.29258 238.1
[M+Na]+ 637.27452 232.8
[M-H]- 613.27802 243.7
[M+NH4]+ 632.31912 236.4
[M+K]+ 653.24846 232.9
[M+H-H2O]+ 597.28256 227.9
[M+HCOO]- 659.28350 248.6
[M+CH3COO]- 673.29915 272.8
[M+Na-2H]- 635.25997 233.9
[M]+ 614.28475 234.8
[M]- 614.28585 234.8
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.