CID 5274154

[(2r,3s,5s)-5-[5-(3-hexyl-2-thienyl)-2,4-dioxo-pyrimidin-1-yl]-3-(4-methylbenzoyl)oxy-tetrahydrofuran-2-yl]methyl 4-methylbenzoate

Structural Information

Molecular Formula
C35H38N2O7S
SMILES
CCCCCCC1=C(SC=C1)C2=CN(C(=O)NC2=O)[C@@H]3C[C@@H]([C@H](O3)COC(=O)C4=CC=C(C=C4)C)OC(=O)C5=CC=C(C=C5)C
InChI
InChI=1S/C35H38N2O7S/c1-4-5-6-7-8-24-17-18-45-31(24)27-20-37(35(41)36-32(27)38)30-19-28(44-34(40)26-15-11-23(3)12-16-26)29(43-30)21-42-33(39)25-13-9-22(2)10-14-25/h9-18,20,28-30H,4-8,19,21H2,1-3H3,(H,36,38,41)/t28-,29+,30-/m0/s1
InChIKey
VXYWAHHVWJVXRE-JBOQNHBVSA-N
Compound name
[(2R,3S,5S)-5-[5-(3-hexylthiophen-2-yl)-2,4-dioxopyrimidin-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

630.24 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.24728 252.9
[M+Na]+ 653.22922 257.1
[M-H]- 629.23272 266.1
[M+NH4]+ 648.27382 253.1
[M+K]+ 669.20316 252.6
[M+H-H2O]+ 613.23726 243.1
[M+HCOO]- 675.23820 263.0
[M+CH3COO]- 689.25385 260.7
[M+Na-2H]- 651.21467 241.7
[M]+ 630.23945 260.8
[M]- 630.24055 260.8
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.