CID 492003

(2s)-n-[(1s,3s,4s)-1-benzyl-4-[[2-(2,6-dimethoxyphenoxy)acetyl]amino]-3-hydroxy-5-phenyl-pentyl]-3-methyl-2-(2-oxohexahydropyrimidin-1-yl)butanamide

Structural Information

Molecular Formula
C37H48N4O7
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)COC3=C(C=CC=C3OC)OC)O)N4CCCNC4=O
InChI
InChI=1S/C37H48N4O7/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-28(21-26-13-7-5-8-14-26)23-30(42)29(22-27-15-9-6-10-16-27)40-33(43)24-48-35-31(46-3)17-11-18-32(35)47-4/h5-11,13-18,25,28-30,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t28-,29-,30-,34-/m0/s1
InChIKey
KZEWKKQJCDMDMA-DCMQHHMNSA-N
Compound name
(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethoxyphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

660.3523 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.35958 252.5
[M+Na]+ 683.34152 245.0
[M-H]- 659.34502 256.3
[M+NH4]+ 678.38612 245.0
[M+K]+ 699.31546 243.6
[M+H-H2O]+ 643.34956 238.9
[M+HCOO]- 705.35050 258.4
[M+CH3COO]- 719.36615 274.4
[M+Na-2H]- 681.32697 244.4
[M]+ 660.35175 250.2
[M]- 660.35285 250.2
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.