CID 515729

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

Structural Information

Molecular Formula
C41H51N5O6
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=CN=CC=C3)O)NC(=O)OCC4=NC(=CC=C4)C(C)(C)C
InChI
InChI=1S/C41H51N5O6/c1-28(2)37(46-40(50)52-27-32-19-12-20-36(43-32)41(3,4)5)38(48)45-34(23-30-16-10-7-11-17-30)35(47)24-33(22-29-14-8-6-9-15-29)44-39(49)51-26-31-18-13-21-42-25-31/h6-21,25,28,33-35,37,47H,22-24,26-27H2,1-5H3,(H,44,49)(H,45,48)(H,46,50)/t33-,34-,35-,37-/m0/s1
InChIKey
QSDOYEPYRDBBKM-SZHYKVQFSA-N
Compound name
pyridin-3-ylmethyl N-[(2S,4S,5S)-5-[[(2S)-2-[(6-tert-butylpyridin-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

709.3839 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 710.39118 264.3
[M+Na]+ 732.37312 256.1
[M-H]- 708.37662 269.6
[M+NH4]+ 727.41772 255.3
[M+K]+ 748.34706 255.4
[M+H-H2O]+ 692.38116 250.4
[M+HCOO]- 754.38210 272.9
[M+CH3COO]- 768.39775 284.5
[M+Na-2H]- 730.35857 260.3
[M]+ 709.38335 264.8
[M]- 709.38445 264.8
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.