CID 474460

[(2s,3r,5r)-2-[[(1s)-1-benzyl-2-(tert-butoxycarbonylamino)-2-oxo-ethyl]carbamoyloxymethyl]-5-[4-[(z)-dimethylaminomethyleneamino]-2-oxo-pyrimidin-1-yl]tetrahydrofuran-3-yl]methyl n-[(1s)-1-benzyl-2-(tert-butoxycarbonylamino)-2-oxo-ethyl]carbamate

Structural Information

Molecular Formula
C43H56N8O12
SMILES
CC(C)(C)OC(=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)OC[C@H]2C[C@@H](O[C@@H]2COC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)NC(=O)OC(C)(C)C)N4C=CC(=NC4=O)N=CN(C)C
InChI
InChI=1S/C43H56N8O12/c1-42(2,3)62-40(57)48-35(52)30(21-27-15-11-9-12-16-27)45-38(55)59-24-29-23-34(51-20-19-33(47-37(51)54)44-26-50(7)8)61-32(29)25-60-39(56)46-31(22-28-17-13-10-14-18-28)36(53)49-41(58)63-43(4,5)6/h9-20,26,29-32,34H,21-25H2,1-8H3,(H,45,55)(H,46,56)(H,48,52,57)(H,49,53,58)/t29-,30+,31+,32-,34-/m1/s1
InChIKey
DYNIJROXXOLEMI-BWMDDLPLSA-N
Compound name
tert-butyl N-[(2S)-2-[[(2S,3R,5R)-5-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyloxymethyl]oxolan-3-yl]methoxycarbonylamino]-3-phenylpropanoyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

876.4018 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 877.40908 283.9
[M+Na]+ 899.39102 285.7
[M-H]- 875.39452 286.7
[M+NH4]+ 894.43562 286.4
[M+K]+ 915.36496 277.7
[M+H-H2O]+ 859.39906 261.9
[M+HCOO]- 921.40000 286.7
[M+CH3COO]- 935.41565 322.7
[M+Na-2H]- 897.37647 310.6
[M]+ 876.40125 317.6
[M]- 876.40235 317.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.