CID 453560

A-75917

Structural Information

Molecular Formula
C39H48N4O5
SMILES
CC(C)[C@@H](C(=O)OCC1=CC=NC=C1)N[C@@H](CC2=CC=CC=C2)C([C@H](CC3=CC=CC=C3)N[C@@H](C(C)C)C(=O)OCC4=CC=NC=C4)O
InChI
InChI=1S/C39H48N4O5/c1-27(2)35(38(45)47-25-31-15-19-40-20-16-31)42-33(23-29-11-7-5-8-12-29)37(44)34(24-30-13-9-6-10-14-30)43-36(28(3)4)39(46)48-26-32-17-21-41-22-18-32/h5-22,27-28,33-37,42-44H,23-26H2,1-4H3/t33-,34-,35-,36-/m0/s1
InChIKey
RQNAIKMRGQWCDR-ZYADHFCISA-N
Compound name
pyridin-4-ylmethyl (2S)-2-[[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethoxy)butan-2-yl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

652.3625 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.36978 253.7
[M+Na]+ 675.35172 245.5
[M-H]- 651.35522 258.5
[M+NH4]+ 670.39632 246.6
[M+K]+ 691.32566 243.6
[M+H-H2O]+ 635.35976 239.5
[M+HCOO]- 697.36070 262.0
[M+CH3COO]- 711.37635 273.7
[M+Na-2H]- 673.33717 247.3
[M]+ 652.36195 253.3
[M]- 652.36305 253.3
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.