CID 474459

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

Structural Information

Molecular Formula
C35H56N8O12
SMILES
CC(C)[C@@H](C(=O)NC(=O)OC(C)(C)C)NC(=O)OC[C@H]1C[C@@H](O[C@@H]1COC(=O)N[C@@H](C(C)C)C(=O)NC(=O)OC(C)(C)C)N2C=CC(=NC2=O)N=CN(C)C
InChI
InChI=1S/C35H56N8O12/c1-19(2)25(27(44)40-32(49)54-34(5,6)7)38-30(47)51-16-21-15-24(43-14-13-23(37-29(43)46)36-18-42(11)12)53-22(21)17-52-31(48)39-26(20(3)4)28(45)41-33(50)55-35(8,9)10/h13-14,18-22,24-26H,15-17H2,1-12H3,(H,38,47)(H,39,48)(H,40,44,49)(H,41,45,50)/t21-,22-,24-,25+,26+/m1/s1
InChIKey
PVGXSFVQOCUCHX-YHWRFKMISA-N
Compound name
tert-butyl N-[(2S)-2-[[(2S,3R,5R)-5-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]carbamoyloxymethyl]oxolan-3-yl]methoxycarbonylamino]-3-methylbutanoyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

780.4018 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.40908 265.1
[M+Na]+ 803.39102 263.9
[M-H]- 779.39452 267.4
[M+NH4]+ 798.43562 266.7
[M+K]+ 819.36496 257.1
[M+H-H2O]+ 763.39906 245.7
[M+HCOO]- 825.40000 267.4
[M+CH3COO]- 839.41565 309.9
[M+Na-2H]- 801.37647 293.4
[M]+ 780.40125 294.3
[M]- 780.40235 294.3
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.