CID 3010242

Chembl88391

Structural Information

Molecular Formula
C38H50N4O5
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)N4CCCN(C4=O)C)O
InChI
InChI=1S/C38H50N4O5/c1-26(2)35(42-21-13-20-41(5)38(42)46)37(45)39-31(22-29-16-8-6-9-17-29)24-33(43)32(23-30-18-10-7-11-19-30)40-34(44)25-47-36-27(3)14-12-15-28(36)4/h6-12,14-19,26,31-33,35,43H,13,20-25H2,1-5H3,(H,39,45)(H,40,44)/t31-,32-,33-,35-/m0/s1
InChIKey
UDZJYEUABYTYDF-TUCRWICHSA-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-(3-methyl-2-oxo-1,3-diazinan-1-yl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

642.3781 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.38538 255.4
[M+Na]+ 665.36732 249.5
[M-H]- 641.37082 260.6
[M+NH4]+ 660.41192 249.8
[M+K]+ 681.34126 246.5
[M+H-H2O]+ 625.37536 241.8
[M+HCOO]- 687.37630 262.0
[M+CH3COO]- 701.39195 276.1
[M+Na-2H]- 663.35277 245.4
[M]+ 642.37755 252.9
[M]- 642.37865 252.9
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.