CID 475586

5s-n-((5-isoxazolyl)methoxy)carbonylamino-2-n-((n-methyl-n-((2-isopropyl-4-oxazolyl)methyl)amino)carbonyl)-l-valinylamino-4s-hydroxy-1,6-diphenyl-2-azahexane

Structural Information

Molecular Formula
C36H47N7O7
SMILES
CC(C)C1=NC(=CO1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)NN(CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CC=NO4)O
InChI
InChI=1S/C36H47N7O7/c1-24(2)32(40-35(46)42(5)20-28-22-48-34(38-28)25(3)4)33(45)41-43(19-27-14-10-7-11-15-27)21-31(44)30(18-26-12-8-6-9-13-26)39-36(47)49-23-29-16-17-37-50-29/h6-17,22,24-25,30-32,44H,18-21,23H2,1-5H3,(H,39,47)(H,40,46)(H,41,45)/t30-,31-,32-/m0/s1
InChIKey
WKYUEDYVGNQGMT-CPCREDONSA-N
Compound name
1,2-oxazol-5-ylmethyl N-[(2S,3S)-4-[benzyl-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

689.3537 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.36098 264.6
[M+Na]+ 712.34292 257.2
[M-H]- 688.34642 276.8
[M+NH4]+ 707.38752 258.6
[M+K]+ 728.31686 262.6
[M+H-H2O]+ 672.35096 252.4
[M+HCOO]- 734.35190 281.0
[M+CH3COO]- 748.36755 288.8
[M+Na-2H]- 710.32837 289.1
[M]+ 689.35315 309.8
[M]- 689.35425 309.8
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.