CID 472261

[(2r,3r,5s)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl 4-[[(1s,2s)-1-benzyl-3-[(4r)-5,5-dimethyl-4-(o-tolylmethylcarbamoyl)thiazolidin-3-yl]-2-hydroxy-3-oxo-propyl]amino]-2,2-dimethyl-4-oxo-butanoate

Structural Information

Molecular Formula
C40H50N8O9S
SMILES
CC1=CC=CC=C1CNC(=O)[C@@H]2C(SCN2C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)CC(C)(C)C(=O)OC[C@H]4[C@@H](C[C@H](O4)N5C=C(C(=O)NC5=O)C)N=[N+]=[N-])O)(C)C
InChI
InChI=1S/C40H50N8O9S/c1-23-12-10-11-15-26(23)19-42-35(52)33-40(5,6)58-22-48(33)36(53)32(50)28(16-25-13-8-7-9-14-25)43-30(49)18-39(3,4)37(54)56-21-29-27(45-46-41)17-31(57-29)47-20-24(2)34(51)44-38(47)55/h7-15,20,27-29,31-33,50H,16-19,21-22H2,1-6H3,(H,42,52)(H,43,49)(H,44,51,55)/t27-,28+,29+,31+,32+,33-/m1/s1
InChIKey
RQXCOMZVJDKMLZ-ZPVQLGJRSA-N
Compound name
[(2R,3R,5S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-[[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-2,2-dimethyl-4-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

818.34216 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.34944 257.5
[M+Na]+ 841.33138 265.0
[M-H]- 817.33488 261.0
[M+NH4]+ 836.37598 263.2
[M+K]+ 857.30532 258.7
[M+H-H2O]+ 801.33942 240.5
[M+HCOO]- 863.34036 264.0
[M+CH3COO]- 877.35601 298.5
[M+Na-2H]- 839.31683 286.4
[M]+ 818.34161 305.3
[M]- 818.34271 305.3
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.