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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.