CID 471204

(2s)-n-[(1s,2r)-1-benzyl-3-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxy-propyl]-2-[(6,8-difluoroquinoline-2-carbonyl)amino]butanediamide

Structural Information

Molecular Formula
C35H37F2N5O5
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)NC(=O)C3=NC4=C(C=C(C=C4C=C3)F)F)O
InChI
InChI=1S/C35H37F2N5O5/c1-35(2,3)42-32(45)24-12-8-7-11-21(24)17-29(43)27(15-20-9-5-4-6-10-20)40-34(47)28(19-30(38)44)41-33(46)26-14-13-22-16-23(36)18-25(37)31(22)39-26/h4-14,16,18,27-29,43H,15,17,19H2,1-3H3,(H2,38,44)(H,40,47)(H,41,46)(H,42,45)/t27-,28-,29+/m0/s1
InChIKey
VCUHURWVEBZECY-YTCPBCGMSA-N
Compound name
(2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]-2-[(6,8-difluoroquinoline-2-carbonyl)amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

645.27625 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.28353 250.8
[M+Na]+ 668.26547 248.2
[M-H]- 644.26897 253.7
[M+NH4]+ 663.31007 247.3
[M+K]+ 684.23941 245.9
[M+H-H2O]+ 628.27351 237.7
[M+HCOO]- 690.27445 260.3
[M+CH3COO]- 704.29010 279.8
[M+Na-2H]- 666.25092 246.3
[M]+ 645.27570 247.0
[M]- 645.27680 247.0
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.