CID 515762

3-pyridylmethyl n-[(1s,3s,4s)-1-benzyl-4-[[(2s)-2-[(5,6-dimethylpyrazin-2-yl)methoxycarbonylamino]-3-methyl-butanoyl]amino]-3-hydroxy-5-phenyl-pentyl]carbamate

Structural Information

Molecular Formula
C38H46N6O6
SMILES
CC1=NC=C(N=C1C)COC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O
InChI
InChI=1S/C38H46N6O6/c1-25(2)35(44-38(48)50-24-32-22-40-26(3)27(4)41-32)36(46)43-33(19-29-14-9-6-10-15-29)34(45)20-31(18-28-12-7-5-8-13-28)42-37(47)49-23-30-16-11-17-39-21-30/h5-17,21-22,25,31,33-35,45H,18-20,23-24H2,1-4H3,(H,42,47)(H,43,46)(H,44,48)/t31-,33-,34-,35-/m0/s1
InChIKey
USNVWKQEPROELL-OZFLXDGESA-N
Compound name
pyridin-3-ylmethyl N-[(2S,4S,5S)-5-[[(2S)-2-[(5,6-dimethylpyrazin-2-yl)methoxycarbonylamino]-3-methylbutanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

682.3479 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.35518 257.0
[M+Na]+ 705.33712 250.6
[M-H]- 681.34062 262.0
[M+NH4]+ 700.38172 248.0
[M+K]+ 721.31106 249.0
[M+H-H2O]+ 665.34516 242.4
[M+HCOO]- 727.34610 266.9
[M+CH3COO]- 741.36175 280.5
[M+Na-2H]- 703.32257 252.8
[M]+ 682.34735 258.0
[M]- 682.34845 258.0
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

No patent data available for this compound.