CID 515781

3-pyridylmethyl n-[(1s,2s,4s)-1-benzyl-2-hydroxy-4-[[(2s)-2-[[(2-isopropyloxazol-4-yl)methyl-methyl-carbamoyl]amino]-3-methyl-butanoyl]amino]-5-phenyl-pentyl]carbamate

Structural Information

Molecular Formula
C39H50N6O6
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=CC=C4)O
InChI
InChI=1S/C39H50N6O6/c1-26(2)35(44-38(48)45(5)23-32-25-50-37(42-32)27(3)4)36(47)41-31(19-28-13-8-6-9-14-28)21-34(46)33(20-29-15-10-7-11-16-29)43-39(49)51-24-30-17-12-18-40-22-30/h6-18,22,25-27,31,33-35,46H,19-21,23-24H2,1-5H3,(H,41,47)(H,43,49)(H,44,48)/t31-,33-,34-,35-/m0/s1
InChIKey
HWVREYKNQAPQCM-OZFLXDGESA-N
Compound name
pyridin-3-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

0
Patents

698.3792 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.38648 265.9
[M+Na]+ 721.36842 257.3
[M-H]- 697.37192 274.4
[M+NH4]+ 716.41302 258.4
[M+K]+ 737.34236 259.5
[M+H-H2O]+ 681.37646 252.8
[M+HCOO]- 743.37740 277.5
[M+CH3COO]- 757.39305 288.2
[M+Na-2H]- 719.35387 258.2
[M]+ 698.37865 268.2
[M]- 698.37975 268.2
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.