CID 471199

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

Structural Information

Molecular Formula
C35H44FN5O5
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2CCCCC2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=NC4=C(C=CC=C4F)C=C3)O
InChI
InChI=1S/C35H44FN5O5/c1-35(2,3)41-32(44)24-14-8-7-12-23(24)19-29(42)27(18-21-10-5-4-6-11-21)39-34(46)28(20-30(37)43)40-33(45)26-17-16-22-13-9-15-25(36)31(22)38-26/h7-9,12-17,21,27-29,42H,4-6,10-11,18-20H2,1-3H3,(H2,37,43)(H,39,46)(H,40,45)(H,41,44)/t27-,28-,29+/m0/s1
InChIKey
QXILPGTUEJPPMJ-YTCPBCGMSA-N
Compound name
(2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-1-cyclohexyl-3-hydroxybutan-2-yl]-2-[(8-fluoroquinoline-2-carbonyl)amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

633.33264 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.33992 245.6
[M+Na]+ 656.32186 239.5
[M-H]- 632.32536 248.1
[M+NH4]+ 651.36646 242.2
[M+K]+ 672.29580 237.9
[M+H-H2O]+ 616.32990 233.8
[M+HCOO]- 678.33084 252.1
[M+CH3COO]- 692.34649 277.5
[M+Na-2H]- 654.30731 240.1
[M]+ 633.33209 238.5
[M]- 633.33319 238.5
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.