CID 453110

Dtxsid10928226

Structural Information

Molecular Formula
C25H26N2O6
SMILES
CC1=CC=C(C=C1)C(=O)OC[C@@H]2CC[C@@H](O2)N3C=C(C(=O)NC3=O)COCC4=CC=CC=C4
InChI
InChI=1S/C25H26N2O6/c1-17-7-9-19(10-8-17)24(29)32-16-21-11-12-22(33-21)27-13-20(23(28)26-25(27)30)15-31-14-18-5-3-2-4-6-18/h2-10,13,21-22H,11-12,14-16H2,1H3,(H,26,28,30)/t21-,22+/m0/s1
InChIKey
HLBDTTHWSLVVSO-FCHUYYIVSA-N
Compound name
[(2S,5R)-5-[2,4-dioxo-5-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.17908 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.18636 206.6
[M+Na]+ 473.16830 212.2
[M-H]- 449.17180 216.1
[M+NH4]+ 468.21290 211.4
[M+K]+ 489.14224 208.2
[M+H-H2O]+ 433.17634 195.0
[M+HCOO]- 495.17728 222.9
[M+CH3COO]- 509.19293 227.5
[M+Na-2H]- 471.15375 204.4
[M]+ 450.17853 209.2
[M]- 450.17963 209.2
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.