CID 515724

3-pyridylmethyl n-[(1s,2s,4s)-1-benzyl-4-[[(2s)-2-[[(6-ethyl-2-pyridyl)methyl-methyl-carbamoyl]amino]-3-methyl-butanoyl]amino]-2-hydroxy-5-phenyl-pentyl]carbamate

Structural Information

Molecular Formula
C40H50N6O5
SMILES
CCC1=NC(=CC=C1)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/C40H50N6O5/c1-5-32-19-12-20-33(42-32)26-46(4)39(49)45-37(28(2)3)38(48)43-34(22-29-14-8-6-9-15-29)24-36(47)35(23-30-16-10-7-11-17-30)44-40(50)51-27-31-18-13-21-41-25-31/h6-21,25,28,34-37,47H,5,22-24,26-27H2,1-4H3,(H,43,48)(H,44,50)(H,45,49)/t34-,35-,36-,37-/m0/s1
InChIKey
KHZLFRXLMSXUPC-BQYLNSIHSA-N
Compound name
pyridin-3-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[(6-ethylpyridin-2-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

694.3843 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.39158 262.5
[M+Na]+ 717.37352 254.0
[M-H]- 693.37702 268.9
[M+NH4]+ 712.41812 254.4
[M+K]+ 733.34746 253.2
[M+H-H2O]+ 677.38156 247.9
[M+HCOO]- 739.38250 274.3
[M+CH3COO]- 753.39815 287.7
[M+Na-2H]- 715.35897 257.4
[M]+ 694.38375 262.5
[M]- 694.38485 262.5
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.