CID 497931

N-[(1s,2s,4s,7s)-1-benzyl-2-hydroxy-4-isopentyl-8-methyl-6-oxo-7-(2-oxohexahydropyrimidin-1-yl)nonyl]-2-(2,6-dimethylphenoxy)acetamide

Structural Information

Molecular Formula
C36H53N3O5
SMILES
CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@H](CCC(C)C)CC(=O)[C@H](C(C)C)N3CCCNC3=O)O
InChI
InChI=1S/C36H53N3O5/c1-24(2)16-17-29(22-32(41)34(25(3)4)39-19-11-18-37-36(39)43)21-31(40)30(20-28-14-8-7-9-15-28)38-33(42)23-44-35-26(5)12-10-13-27(35)6/h7-10,12-15,24-25,29-31,34,40H,11,16-23H2,1-6H3,(H,37,43)(H,38,42)/t29-,30-,31-,34-/m0/s1
InChIKey
MMHRQMXSICSYMA-MEROQGEASA-N
Compound name
2-(2,6-dimethylphenoxy)-N-[(2S,3S,5S,8S)-3-hydroxy-9-methyl-5-(3-methylbutyl)-7-oxo-8-(2-oxo-1,3-diazinan-1-yl)-1-phenyldecan-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

607.3985 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.40578 249.9
[M+Na]+ 630.38772 243.6
[M-H]- 606.39122 250.6
[M+NH4]+ 625.43232 246.0
[M+K]+ 646.36166 240.5
[M+H-H2O]+ 590.39576 238.4
[M+HCOO]- 652.39670 252.8
[M+CH3COO]- 666.41235 267.1
[M+Na-2H]- 628.37317 236.7
[M]+ 607.39795 247.7
[M]- 607.39905 247.7
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.