CID 454788

(2s)-n-{3-[(2s)-3-aza-2-(trifluoromethyl)bicyclo[4.4.0]dec-3-yl](1s,2r)-2-hydroxy-1-benzylpropyl}-3-carbamoyl-2-(2-quinolylcarbonylamino)propanamide

Structural Information

Molecular Formula
C34H40F3N5O4
SMILES
C1CC[C@@H]2[C@H](C1)CCN([C@@H]2C(F)(F)F)C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O
InChI
InChI=1S/C34H40F3N5O4/c35-34(36,37)31-24-12-6-4-10-22(24)16-17-42(31)20-29(43)27(18-21-8-2-1-3-9-21)40-33(46)28(19-30(38)44)41-32(45)26-15-14-23-11-5-7-13-25(23)39-26/h1-3,5,7-9,11,13-15,22,24,27-29,31,43H,4,6,10,12,16-20H2,(H2,38,44)(H,40,46)(H,41,45)/t22-,24-,27+,28+,29-,31+/m1/s1
InChIKey
WRSURZVLUPNAOQ-SHOIKAJASA-N
Compound name
(2S)-N-[(2S,3R)-4-[(1S,4aR,8aR)-1-(trifluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-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

639.3032 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.31048 240.9
[M+Na]+ 662.29242 235.5
[M-H]- 638.29592 239.6
[M+NH4]+ 657.33702 236.8
[M+K]+ 678.26636 231.1
[M+H-H2O]+ 622.30046 226.6
[M+HCOO]- 684.30140 240.5
[M+CH3COO]- 698.31705 273.6
[M+Na-2H]- 660.27787 236.6
[M]+ 639.30265 228.6
[M]- 639.30375 228.6
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.