CID 453109

133697-40-2

Structural Information

Molecular Formula
C23H30N2O6
SMILES
CCCCCOCC1=CN(C(=O)NC1=O)[C@H]2CC[C@H](O2)COC(=O)C3=CC=C(C=C3)C
InChI
InChI=1S/C23H30N2O6/c1-3-4-5-12-29-14-18-13-25(23(28)24-21(18)26)20-11-10-19(31-20)15-30-22(27)17-8-6-16(2)7-9-17/h6-9,13,19-20H,3-5,10-12,14-15H2,1-2H3,(H,24,26,28)/t19-,20+/m0/s1
InChIKey
HSKYUTDJWUKGFD-VQTJNVASSA-N
Compound name
[(2S,5R)-5-[2,4-dioxo-5-(pentoxymethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.2104 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.21768 203.1
[M+Na]+ 453.19962 208.5
[M-H]- 429.20312 209.2
[M+NH4]+ 448.24422 209.5
[M+K]+ 469.17356 205.1
[M+H-H2O]+ 413.20766 192.7
[M+HCOO]- 475.20860 219.0
[M+CH3COO]- 489.22425 225.2
[M+Na-2H]- 451.18507 199.9
[M]+ 430.20985 207.9
[M]- 430.21095 207.9
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.