CID 492009

(2s)-n-[(1s,3s,4s)-1-benzyl-4-[[2-(4-fluoro-2,6-dimethyl-phenoxy)acetyl]amino]-3-hydroxy-5-phenyl-pentyl]-3-methyl-2-(2-oxohexahydropyrimidin-1-yl)butanamide

Structural Information

Molecular Formula
C37H47FN4O5
SMILES
CC1=CC(=CC(=C1OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)N4CCCNC4=O)O)C)F
InChI
InChI=1S/C37H47FN4O5/c1-24(2)34(42-17-11-16-39-37(42)46)36(45)40-30(20-27-12-7-5-8-13-27)22-32(43)31(21-28-14-9-6-10-15-28)41-33(44)23-47-35-25(3)18-29(38)19-26(35)4/h5-10,12-15,18-19,24,30-32,34,43H,11,16-17,20-23H2,1-4H3,(H,39,46)(H,40,45)(H,41,44)/t30-,31-,32-,34-/m0/s1
InChIKey
BDBQNBWIQSASDU-SUGCFTRWSA-N
Compound name
(2S)-N-[(2S,4S,5S)-5-[[2-(4-fluoro-2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

646.353 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.36028 253.7
[M+Na]+ 669.34222 248.0
[M-H]- 645.34572 256.6
[M+NH4]+ 664.38682 247.4
[M+K]+ 685.31616 244.1
[M+H-H2O]+ 629.35026 239.8
[M+HCOO]- 691.35120 258.2
[M+CH3COO]- 705.36685 274.0
[M+Na-2H]- 667.32767 243.4
[M]+ 646.35245 248.4
[M]- 646.35355 248.4
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.