CID 480060

{(s)-1-[n'-{(2s,3s)-3-[(s)-2-(5,6-divinyl-pyridin-2-yloxycarbonylamino)-3-methyl-butanoylamino]-2-hydroxy-4-phenyl-butyl}-n-((e)-2-methyl-but-2-enyl)-hydrazinocarbonyl]-2-methyl-propyl}-carbamic acid, 6-methyl-5-vinyl-pyridin-2-yl ester

Structural Information

Molecular Formula
C47H51N7O7
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)OC3=NC4=CC=CC=C4C=C3)O)NC(=O)OC5=NC6=CC=CC=C6C=C5
InChI
InChI=1S/C47H51N7O7/c1-30(2)42(51-46(58)60-40-25-23-34-19-11-13-21-36(34)48-40)44(56)50-38(27-32-15-7-5-8-16-32)39(55)29-54(28-33-17-9-6-10-18-33)53-45(57)43(31(3)4)52-47(59)61-41-26-24-35-20-12-14-22-37(35)49-41/h5-26,30-31,38-39,42-43,55H,27-29H2,1-4H3,(H,50,56)(H,51,58)(H,52,59)(H,53,57)/t38-,39-,42-,43-/m0/s1
InChIKey
HFFHSZAPVXQOPB-PMQUFHDSSA-N
Compound name
quinolin-2-yl N-[(2S)-1-[2-benzyl-2-[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(quinolin-2-yloxycarbonylamino)butanoyl]amino]-4-phenylbutyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

825.385 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 826.39228 269.0
[M+Na]+ 848.37422 275.1
[M-H]- 824.37772 272.8
[M+NH4]+ 843.41882 273.8
[M+K]+ 864.34816 263.4
[M+H-H2O]+ 808.38226 245.4
[M+HCOO]- 870.38320 274.5
[M+CH3COO]- 884.39885 310.9
[M+Na-2H]- 846.35967 297.4
[M]+ 825.38445 320.4
[M]- 825.38555 320.4
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.