CID 453108

133635-57-1

Structural Information

Molecular Formula
C22H28N2O6
SMILES
CCC(C)OCC1=CN(C(=O)NC1=O)[C@H]2CC[C@H](O2)COC(=O)C3=CC=C(C=C3)C
InChI
InChI=1S/C22H28N2O6/c1-4-15(3)28-12-17-11-24(22(27)23-20(17)25)19-10-9-18(30-19)13-29-21(26)16-7-5-14(2)6-8-16/h5-8,11,15,18-19H,4,9-10,12-13H2,1-3H3,(H,23,25,27)/t15?,18-,19+/m0/s1
InChIKey
BAABMCBFLJMXAO-AOWWOYQVSA-N
Compound name
[(2S,5R)-5-[5-(butan-2-yloxymethyl)-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

416.19473 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.20201 198.3
[M+Na]+ 439.18395 204.0
[M-H]- 415.18745 204.9
[M+NH4]+ 434.22855 205.3
[M+K]+ 455.15789 201.3
[M+H-H2O]+ 399.19199 188.5
[M+HCOO]- 461.19293 213.7
[M+CH3COO]- 475.20858 223.2
[M+Na-2H]- 437.16940 194.7
[M]+ 416.19418 202.3
[M]- 416.19528 202.3
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.