CID 91824176

Dplg3

Structural Information

Molecular Formula
C37H41FN4O5
SMILES
CC(C)(C)ONC(=O)C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)F)C(=O)NCC2=CC=CC3=CC=CC=C32)NC(=O)CCC4=CC=CC=C4
InChI
InChI=1S/C37H41FN4O5/c1-37(2,3)47-42-34(44)23-32(40-33(43)21-18-25-10-5-4-6-11-25)36(46)41-31(22-26-16-19-29(38)20-17-26)35(45)39-24-28-14-9-13-27-12-7-8-15-30(27)28/h4-17,19-20,31-32H,18,21-24H2,1-3H3,(H,39,45)(H,40,43)(H,41,46)(H,42,44)/t31-,32-/m0/s1
InChIKey
DDEQIWLWJUDFKG-ACHIHNKUSA-N
Compound name
(2S)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

640.3061 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.31338 252.9
[M+Na]+ 663.29532 248.4
[M-H]- 639.29882 258.7
[M+NH4]+ 658.33992 251.3
[M+K]+ 679.26926 246.1
[M+H-H2O]+ 623.30336 239.7
[M+HCOO]- 685.30430 266.9
[M+CH3COO]- 699.31995 278.1
[M+Na-2H]- 661.28077 250.9
[M]+ 640.30555 252.2
[M]- 640.30665 252.2
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

patents stripe