CID 482939

165315-08-2

Structural Information

Molecular Formula
C37H48N6O7
SMILES
CC(C)C1=NC(=CO1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CO4)O
InChI
InChI=1S/C37H48N6O7/c1-24(2)33(42-36(46)43(5)20-29-21-48-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)49-22-30-19-38-23-50-30/h6-15,19,21,23-25,28,31-33,44H,16-18,20,22H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
InChIKey
RXWAUJLGVAJOIM-XGKFQTDJSA-N
Compound name
1,3-oxazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

59
Patents

688.35846 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.36574 265.8
[M+Na]+ 711.34768 258.4
[M-H]- 687.35118 276.5
[M+NH4]+ 706.39228 259.5
[M+K]+ 727.32162 262.6
[M+H-H2O]+ 671.35572 254.1
[M+HCOO]- 733.35666 279.4
[M+CH3COO]- 747.37231 284.6
[M+Na-2H]- 709.33313 284.6
[M]+ 688.35791 271.5
[M]- 688.35901 271.5
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