CID 515811

3-furylmethyl {(1s,3s,4s)-1-benzyl-3-hydroxy-4-[(n-{[methyl(pyridin-2-ylmethyl)amino]carbonyl}-l-valyl)amino]-5-phenylpentyl}carbamate

Structural Information

Molecular Formula
C37H45N5O6
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC2=CC=CC=C2)NC(=O)OCC3=COC=C3)O)NC(=O)N(C)CC4=CC=CC=N4
InChI
InChI=1S/C37H45N5O6/c1-26(2)34(41-36(45)42(3)23-30-16-10-11-18-38-30)35(44)40-32(21-28-14-8-5-9-15-28)33(43)22-31(20-27-12-6-4-7-13-27)39-37(46)48-25-29-17-19-47-24-29/h4-19,24,26,31-34,43H,20-23,25H2,1-3H3,(H,39,46)(H,40,44)(H,41,45)/t31-,32-,33-,34-/m0/s1
InChIKey
ILNDFDLDONFHSM-CUPIEXAXSA-N
Compound name
furan-3-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

655.337 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.34428 256.9
[M+Na]+ 678.32622 248.6
[M-H]- 654.32972 266.1
[M+NH4]+ 673.37082 252.0
[M+K]+ 694.30016 250.2
[M+H-H2O]+ 638.33426 243.9
[M+HCOO]- 700.33520 271.1
[M+CH3COO]- 714.35085 278.4
[M+Na-2H]- 676.31167 250.7
[M]+ 655.33645 257.9
[M]- 655.33755 257.9
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.