CID 5493697

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

Structural Information

Molecular Formula
C34H49N3O5
SMILES
CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@@H](CC(=O)[C@H](C(C)C)N3CCCNC3=O)C(C)C)O
InChI
InChI=1S/C34H49N3O5/c1-22(2)27(20-30(39)32(23(3)4)37-17-11-16-35-34(37)41)19-29(38)28(18-26-14-8-7-9-15-26)36-31(40)21-42-33-24(5)12-10-13-25(33)6/h7-10,12-15,22-23,27-29,32,38H,11,16-21H2,1-6H3,(H,35,41)(H,36,40)/t27-,28-,29-,32-/m0/s1
InChIKey
SIPMZBJOOMDDKD-HHIOAARCSA-N
Compound name
2-(2,6-dimethylphenoxy)-N-[(2S,3S,5S,8S)-3-hydroxy-9-methyl-7-oxo-8-(2-oxo-1,3-diazinan-1-yl)-1-phenyl-5-propan-2-yldecan-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

579.36725 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.37453 241.7
[M+Na]+ 602.35647 236.3
[M-H]- 578.35997 242.8
[M+NH4]+ 597.40107 239.0
[M+K]+ 618.33041 233.6
[M+H-H2O]+ 562.36451 230.5
[M+HCOO]- 624.36545 245.4
[M+CH3COO]- 638.38110 261.7
[M+Na-2H]- 600.34192 229.4
[M]+ 579.36670 238.9
[M]- 579.36780 238.9
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.