CID 515722

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

Structural Information

Molecular Formula
C39H47N5O6
SMILES
CCC1=NC(=CC=C1)COC(=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/C39H47N5O6/c1-4-31-18-11-19-32(41-31)26-50-39(48)44-36(27(2)3)37(46)42-33(21-28-13-7-5-8-14-28)23-35(45)34(22-29-15-9-6-10-16-29)43-38(47)49-25-30-17-12-20-40-24-30/h5-20,24,27,33-36,45H,4,21-23,25-26H2,1-3H3,(H,42,46)(H,43,47)(H,44,48)/t33-,34-,35-,36-/m0/s1
InChIKey
NDWOJNOERYKBDR-ZYADHFCISA-N
Compound name
pyridin-3-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[(6-ethylpyridin-2-yl)methoxycarbonylamino]-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

681.35266 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.35994 258.7
[M+Na]+ 704.34188 250.9
[M-H]- 680.34538 264.0
[M+NH4]+ 699.38648 250.6
[M+K]+ 720.31582 249.4
[M+H-H2O]+ 664.34992 244.1
[M+HCOO]- 726.35086 269.4
[M+CH3COO]- 740.36651 279.4
[M+Na-2H]- 702.32733 253.8
[M]+ 681.35211 259.0
[M]- 681.35321 259.0
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.