CID 491694

2-t-butoxycarbonyl-3-[(2rs, 3s)-2-hydroxy-3-[n-(2-pyridyl)-methoxycarbonyl-l-valyl]amino-4-phenylbutyl]-2,3-diaza-bicyclo-[2.2.1]heptane

Structural Information

Molecular Formula
C36H51N5O6
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(CN2C3CC(N2C(=O)OC(C)(C)C)C4C3CCCC4)O)NC(=O)OCC5=CC=CC=N5
InChI
InChI=1S/C36H51N5O6/c1-23(2)32(39-34(44)46-22-25-15-11-12-18-37-25)33(43)38-28(19-24-13-7-6-8-14-24)31(42)21-40-29-20-30(27-17-10-9-16-26(27)29)41(40)35(45)47-36(3,4)5/h6-8,11-15,18,23,26-32,42H,9-10,16-17,19-22H2,1-5H3,(H,38,43)(H,39,44)/t26?,27?,28-,29?,30?,31?,32-/m0/s1
InChIKey
SVJKSASMDAQOLJ-UZWJTYPOSA-N
Compound name
tert-butyl 10-[(3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-4-phenylbutyl]-9,10-diazatricyclo[6.2.1.02,7]undecane-9-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

649.3839 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.39118 249.7
[M+Na]+ 672.37312 242.6
[M-H]- 648.37662 251.9
[M+NH4]+ 667.41772 249.3
[M+K]+ 688.34706 242.4
[M+H-H2O]+ 632.38116 241.1
[M+HCOO]- 694.38210 251.2
[M+CH3COO]- 708.39775 272.4
[M+Na-2H]- 670.35857 241.9
[M]+ 649.38335 248.6
[M]- 649.38445 248.6
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.