CID 5493699

N-[(1s,2s,4s,7s)-1-benzyl-4-(2-ethylbutyl)-2,8-dimethyl-6-oxo-7-(2-oxotetrahydropyrimidin-1(2h)-yl)nonyl]-2-(2,6-dimethylphenoxy)acetamide-

Structural Information

Molecular Formula
C37H55N3O5
SMILES
CCC(CC)C[C@@H](C[C@@H]([C@H](CC1=CC=CC=C1)NC(=O)COC2=C(C=CC=C2C)C)O)CC(=O)[C@H](C(C)C)N3CCCNC3=O
InChI
InChI=1S/C37H55N3O5/c1-7-28(8-2)20-30(23-33(42)35(25(3)4)40-19-13-18-38-37(40)44)22-32(41)31(21-29-16-10-9-11-17-29)39-34(43)24-45-36-26(5)14-12-15-27(36)6/h9-12,14-17,25,28,30-32,35,41H,7-8,13,18-24H2,1-6H3,(H,38,44)(H,39,43)/t30-,31-,32-,35-/m0/s1
InChIKey
ZCNCMPNGGBVRLS-ABVVNCBOSA-N
Compound name
2-(2,6-dimethylphenoxy)-N-[(2S,3S,5S,8S)-5-(2-ethylbutyl)-3-hydroxy-9-methyl-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

621.4142 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.42148 254.0
[M+Na]+ 644.40342 247.2
[M-H]- 620.40692 254.4
[M+NH4]+ 639.44802 249.4
[M+K]+ 660.37736 244.0
[M+H-H2O]+ 604.41146 242.3
[M+HCOO]- 666.41240 256.5
[M+CH3COO]- 680.42805 269.8
[M+Na-2H]- 642.38887 240.3
[M]+ 621.41365 252.1
[M]- 621.41475 252.1
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.