CID 3011059

Benzyl n-[(1s)-1-[[(1r,2r,3r,4r)-4-[[(2s)-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]amino]-2,3-dihydroxy-5-pyrimidin-2-ylsulfanyl-1-(pyrimidin-2-ylsulfanylmethyl)pentyl]carbamoyl]-2-methyl-propyl]carbamate

Structural Information

Molecular Formula
C40H50N8O8S2
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CSC1=NC=CC=N1)[C@H]([C@@H]([C@H](CSC2=NC=CC=N2)NC(=O)[C@H](C(C)C)NC(=O)OCC3=CC=CC=C3)O)O)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C40H50N8O8S2/c1-25(2)31(47-39(53)55-21-27-13-7-5-8-14-27)35(51)45-29(23-57-37-41-17-11-18-42-37)33(49)34(50)30(24-58-38-43-19-12-20-44-38)46-36(52)32(26(3)4)48-40(54)56-22-28-15-9-6-10-16-28/h5-20,25-26,29-34,49-50H,21-24H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t29-,30-,31-,32-,33+,34+/m0/s1
InChIKey
PZTRSNTUVMCYPH-UWPASDSESA-N
Compound name
benzyl N-[(2S)-1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,6-bis(pyrimidin-2-ylsulfanyl)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

834.3193 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 835.32658 269.4
[M+Na]+ 857.30852 275.7
[M-H]- 833.31202 270.6
[M+NH4]+ 852.35312 273.4
[M+K]+ 873.28246 260.7
[M+H-H2O]+ 817.31656 246.5
[M+HCOO]- 879.31750 273.9
[M+CH3COO]- 893.33315 298.5
[M+Na-2H]- 855.29397 292.1
[M]+ 834.31875 320.0
[M]- 834.31985 320.0
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.