CID 3010247

Chembl328456

Structural Information

Molecular Formula
C37H47N3O6
SMILES
CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)N4CCCOC4=O)O
InChI
InChI=1S/C37H47N3O6/c1-25(2)34(40-19-12-20-45-37(40)44)36(43)38-30(21-28-15-7-5-8-16-28)23-32(41)31(22-29-17-9-6-10-18-29)39-33(42)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,41H,12,19-24H2,1-4H3,(H,38,43)(H,39,42)/t30-,31-,32-,34-/m0/s1
InChIKey
OXNCDJWXUFUQCY-SUGCFTRWSA-N
Compound name
(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-oxazinan-3-yl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

629.3465 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.35378 254.3
[M+Na]+ 652.33572 248.0
[M-H]- 628.33922 261.2
[M+NH4]+ 647.38032 248.9
[M+K]+ 668.30966 247.1
[M+H-H2O]+ 612.34376 241.0
[M+HCOO]- 674.34470 261.7
[M+CH3COO]- 688.36035 272.3
[M+Na-2H]- 650.32117 245.3
[M]+ 629.34595 252.5
[M]- 629.34705 252.5
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.