CID 5274158

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

Structural Information

Molecular Formula
C30H28N2O7S
SMILES
CC1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H](C[C@H](O2)N3C=C(C(=O)NC3=O)C4=C(C=CS4)C)OC(=O)C5=CC=C(C=C5)C
InChI
InChI=1S/C30H28N2O7S/c1-17-4-8-20(9-5-17)28(34)37-16-24-23(39-29(35)21-10-6-18(2)7-11-21)14-25(38-24)32-15-22(27(33)31-30(32)36)26-19(3)12-13-40-26/h4-13,15,23-25H,14,16H2,1-3H3,(H,31,33,36)/t23-,24+,25-/m0/s1
InChIKey
KXEPSPZSLJFNJQ-GVAUOCQISA-N
Compound name
[(2R,3S,5S)-3-(4-methylbenzoyl)oxy-5-[5-(3-methylthiophen-2-yl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.16174 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.16902 233.0
[M+Na]+ 583.15096 239.7
[M-H]- 559.15446 247.3
[M+NH4]+ 578.19556 236.2
[M+K]+ 599.12490 236.0
[M+H-H2O]+ 543.15900 224.2
[M+HCOO]- 605.15994 244.9
[M+CH3COO]- 619.17559 247.2
[M+Na-2H]- 581.13641 223.9
[M]+ 560.16119 239.7
[M]- 560.16229 239.7
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.